# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cu3L3
_database_code_depnum_ccdc_archive 'CCDC 2060347'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_audit_creation_date             2021-02-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H36 Cu3 N9 S3'
_chemical_formula_sum            'C42 H36 Cu3 N9 S3'
_chemical_formula_weight         953.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.4405(2)
_cell_length_b                   15.2059(5)
_cell_length_c                   18.3941(6)
_cell_angle_alpha                110.730(3)
_cell_angle_beta                 93.912(2)
_cell_angle_gamma                94.630(2)
_cell_volume                     1929.53(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6561
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.9690
_cell_measurement_theta_min      3.5090
_exptl_absorpt_coefficient_mu    1.847
_exptl_absorpt_correction_T_max  0.8369
_exptl_absorpt_correction_T_min  0.7090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13406
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.33
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5817
_reflns_number_total             6766
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0193P)²+5.9493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0947
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C33(H33A,H33B,H33C), C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C5(H5A,H5B,H5C),
 C15(H15A,H15B,H15C), C29(H29A,H29B,H29C)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C35(H35), C23(H23), C22(H22), C13(H13), C21(H21), C39(H39),
 C26(H26), C7(H7), C25(H25), C37(H37), C36(H36), C9(H9), C8(H8), C12(H12),
 C41(H41), C40(H40), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.66307(6) 0.40023(3) -0.05778(3) 0.01374(12) Uani 1 1 d . . .
Cu3 Cu 0.68999(6) 0.63390(3) -0.01135(3) 0.01357(12) Uani 1 1 d . . .
Cu1 Cu 0.88958(6) 0.53705(3) 0.09577(3) 0.01413(12) Uani 1 1 d . . .
S3 S 0.29478(12) 0.46255(7) -0.31402(5) 0.0152(2) Uani 1 1 d . . .
S1 S 1.08208(13) 0.92961(7) 0.25654(6) 0.0168(2) Uani 1 1 d . . .
S2 S 0.98568(13) 0.16581(8) 0.08788(6) 0.0184(2) Uani 1 1 d . . .
N1 N 0.8202(4) 0.7129(2) 0.08268(18) 0.0138(7) Uani 1 1 d . . .
N2 N 0.9043(4) 0.6676(2) 0.12663(18) 0.0135(7) Uani 1 1 d . . .
N4 N 0.7807(4) 0.3460(2) 0.00531(19) 0.0145(7) Uani 1 1 d . . .
N8 N 0.5904(4) 0.1008(2) 0.09554(19) 0.0179(7) Uani 1 1 d . . .
N6 N 0.5704(4) 0.5508(2) -0.10624(18) 0.0140(7) Uani 1 1 d . . .
N9 N 0.2230(4) 0.4232(2) -0.47793(19) 0.0190(8) Uani 1 1 d . . .
N5 N 0.5571(4) 0.4537(2) -0.12378(18) 0.0125(7) Uani 1 1 d . . .
N7 N 1.1770(5) 1.0773(2) 0.40633(19) 0.0198(8) Uani 1 1 d . . .
N3 N 0.8806(4) 0.4080(2) 0.07296(18) 0.0144(7) Uani 1 1 d . . .
C34 C 0.4543(5) 0.4195(3) -0.3826(2) 0.0143(8) Uani 1 1 d . . .
C3 C 0.9698(5) 0.8227(3) 0.1901(2) 0.0145(8) Uani 1 1 d . . .
C2 C 0.8596(5) 0.8067(3) 0.1204(2) 0.0134(8) Uani 1 1 d . . .
C18 C 0.7950(5) 0.2577(3) 0.0020(2) 0.0132(8) Uani 1 1 d . . .
C33 C 0.4812(5) 0.6648(3) -0.1665(2) 0.0158(8) Uani 1 1 d . . .
H33A H 0.5422 0.7105 -0.1171 0.024 Uiso 1 1 calc R . .
H33B H 0.3543 0.6764 -0.1719 0.024 Uiso 1 1 calc R . .
H33C H 0.5418 0.6717 -0.2101 0.024 Uiso 1 1 calc R . .
C31 C 0.4209(5) 0.4804(3) -0.2249(2) 0.0138(8) Uani 1 1 d . . .
C28 C 0.6920(5) 0.1330(3) 0.1672(2) 0.0159(8) Uani 1 1 d . . .
C4 C 0.9939(5) 0.7332(3) 0.1905(2) 0.0129(8) Uani 1 1 d . . .
C38 C 0.5156(5) 0.3712(3) -0.5195(2) 0.0182(9) Uani 1 1 d . . .
C42 C 0.3937(5) 0.4034(3) -0.4619(2) 0.0150(8) Uani 1 1 d . . .
C32 C 0.4893(5) 0.5672(3) -0.1669(2) 0.0123(8) Uani 1 1 d . . .
C17 C 0.9070(5) 0.2618(3) 0.0680(2) 0.0136(8) Uani 1 1 d . . .
C1 C 0.7951(5) 0.8765(3) 0.0880(2) 0.0179(9) Uani 1 1 d . . .
H1A H 0.7200 0.8430 0.0384 0.027 Uiso 1 1 calc R . .
H1B H 0.8996 0.9136 0.0791 0.027 Uiso 1 1 calc R . .
H1C H 0.7233 0.9189 0.1250 0.027 Uiso 1 1 calc R . .
C16 C 0.9573(5) 0.3571(3) 0.1109(2) 0.0150(8) Uani 1 1 d . . .
C27 C 0.4183(5) 0.0693(3) 0.0932(2) 0.0188(9) Uani 1 1 d . . .
H27 H 0.3465 0.0474 0.0442 0.023 Uiso 1 1 calc R . .
C35 C 0.6268(5) 0.4040(3) -0.3632(2) 0.0169(9) Uani 1 1 d . . .
H35 H 0.6667 0.4156 -0.3101 0.020 Uiso 1 1 calc R . .
C20 C 0.8782(5) 0.1667(3) 0.1722(2) 0.0175(9) Uani 1 1 d . . .
C19 C 0.6974(5) 0.1742(3) -0.0619(2) 0.0205(9) Uani 1 1 d . . .
H19A H 0.6307 0.1952 -0.0994 0.031 Uiso 1 1 calc R . .
H19B H 0.6122 0.1402 -0.0401 0.031 Uiso 1 1 calc R . .
H19C H 0.7850 0.1322 -0.0884 0.031 Uiso 1 1 calc R . .
C14 C 0.9994(5) 1.0414(3) 0.3994(2) 0.0157(8) Uani 1 1 d . . .
C6 C 0.9268(5) 0.9685(3) 0.3277(2) 0.0146(8) Uani 1 1 d . . .
C23 C 0.7296(6) 0.1646(3) 0.3082(2) 0.0213(9) Uani 1 1 d . . .
H23 H 0.6798 0.1654 0.3546 0.026 Uiso 1 1 calc R . .
C22 C 0.9087(6) 0.1953(3) 0.3110(2) 0.0209(9) Uani 1 1 d . . .
H22 H 0.9837 0.2156 0.3592 0.025 Uiso 1 1 calc R . .
C13 C 1.2404(6) 1.1470(3) 0.4725(3) 0.0255(10) Uani 1 1 d . . .
H13 H 1.3629 1.1734 0.4778 0.031 Uiso 1 1 calc R . .
C5 C 1.0939(5) 0.7059(3) 0.2512(2) 0.0170(9) Uani 1 1 d . . .
H5A H 1.0856 0.6367 0.2341 0.026 Uiso 1 1 calc R . .
H5B H 1.0401 0.7310 0.3006 0.026 Uiso 1 1 calc R . .
H5C H 1.2215 0.7320 0.2588 0.026 Uiso 1 1 calc R . .
C21 C 0.9826(6) 0.1969(3) 0.2431(2) 0.0194(9) Uani 1 1 d . . .
H21 H 1.1069 0.2193 0.2462 0.023 Uiso 1 1 calc R . .
C39 C 0.4526(6) 0.3610(3) -0.5970(2) 0.0226(10) Uani 1 1 d . . .
H39 H 0.5278 0.3390 -0.6380 0.027 Uiso 1 1 calc R . .
C15 C 1.0602(5) 0.4043(3) 0.1896(2) 0.0194(9) Uani 1 1 d . . .
H15A H 1.0720 0.4731 0.2031 0.029 Uiso 1 1 calc R . .
H15B H 1.1810 0.3829 0.1890 0.029 Uiso 1 1 calc R . .
H15C H 0.9953 0.3881 0.2286 0.029 Uiso 1 1 calc R . .
C10 C 0.8833(6) 1.0757(3) 0.4592(2) 0.0200(9) Uani 1 1 d . . .
C26 C 0.3348(6) 0.0662(3) 0.1589(3) 0.0208(9) Uani 1 1 d . . .
H26 H 0.2105 0.0427 0.1536 0.025 Uiso 1 1 calc R . .
C7 C 0.7470(5) 0.9346(3) 0.3164(2) 0.0201(9) Uani 1 1 d . . .
H7 H 0.6985 0.8871 0.2681 0.024 Uiso 1 1 calc R . .
C25 C 0.4337(6) 0.0972(3) 0.2299(2) 0.0205(9) Uani 1 1 d . . .
H25 H 0.3796 0.0958 0.2749 0.025 Uiso 1 1 calc R . .
C37 C 0.6915(6) 0.3549(3) -0.4975(2) 0.0208(9) Uani 1 1 d . . .
H37 H 0.7723 0.3325 -0.5361 0.025 Uiso 1 1 calc R . .
C36 C 0.7465(5) 0.3709(3) -0.4212(2) 0.0196(9) Uani 1 1 d . . .
H36 H 0.8653 0.3598 -0.4070 0.024 Uiso 1 1 calc R . .
C9 C 0.6996(6) 1.0374(3) 0.4461(3) 0.0250(10) Uani 1 1 d . . .
H9 H 0.6221 1.0590 0.4862 0.030 Uiso 1 1 calc R . .
C24 C 0.6177(5) 0.1314(3) 0.2359(2) 0.0169(9) Uani 1 1 d . . .
C30 C 0.4654(5) 0.4109(3) -0.1954(2) 0.0122(8) Uani 1 1 d . . .
C29 C 0.4304(5) 0.3059(3) -0.2332(2) 0.0156(8) Uani 1 1 d . . .
H29A H 0.4784 0.2766 -0.1974 0.023 Uiso 1 1 calc R . .
H29B H 0.4903 0.2849 -0.2814 0.023 Uiso 1 1 calc R . .
H29C H 0.2996 0.2871 -0.2458 0.023 Uiso 1 1 calc R . .
C8 C 0.6330(6) 0.9697(3) 0.3761(3) 0.0223(10) Uani 1 1 d . . .
H8 H 0.5084 0.9458 0.3674 0.027 Uiso 1 1 calc R . .
C12 C 1.1374(7) 1.1841(3) 0.5350(3) 0.0296(11) Uani 1 1 d . . .
H12 H 1.1904 1.2335 0.5815 0.036 Uiso 1 1 calc R . .
C41 C 0.1734(6) 0.4133(3) -0.5512(2) 0.0227(10) Uani 1 1 d . . .
H41 H 0.0557 0.4277 -0.5632 0.027 Uiso 1 1 calc R . .
C40 C 0.2843(6) 0.3829(3) -0.6120(2) 0.0256(10) Uani 1 1 d . . .
H40 H 0.2418 0.3777 -0.6634 0.031 Uiso 1 1 calc R . .
C11 C 0.9610(6) 1.1489(3) 0.5287(2) 0.0269(10) Uani 1 1 d . . .
H11 H 0.8901 1.1734 0.5709 0.032 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 N4 1.857(3) . ?
Cu2 N5 1.852(3) . ?
Cu3 N1 1.867(3) . ?
Cu3 N6 1.865(3) . ?
Cu1 N2 1.853(3) . ?
Cu1 N3 1.850(3) . ?
S3 C34 1.782(4) . ?
S3 C31 1.754(4) . ?
S1 C3 1.752(4) . ?
S1 C6 1.779(4) . ?
S2 C17 1.758(4) . ?
S2 C20 1.789(4) . ?
N1 N2 1.383(4) . ?
N1 C2 1.345(5) . ?
N2 C4 1.332(5) . ?
N4 N3 1.386(4) . ?
N4 C18 1.335(5) . ?
N8 C28 1.378(5) . ?
N8 C27 1.323(5) . ?
N6 N5 1.389(4) . ?
N6 C32 1.343(5) . ?
N9 C42 1.365(5) . ?
N9 C41 1.324(5) . ?
N5 C30 1.350(5) . ?
N7 C14 1.368(5) . ?
N7 C13 1.325(5) . ?
N3 C16 1.347(5) . ?
C34 C42 1.424(5) . ?
C34 C35 1.370(5) . ?
C3 C2 1.406(5) . ?
C3 C4 1.389(6) . ?
C2 C1 1.484(6) . ?
C18 C17 1.404(5) . ?
C18 C19 1.483(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C32 1.486(5) . ?
C31 C32 1.400(5) . ?
C31 C30 1.400(5) . ?
C28 C20 1.423(6) . ?
C28 C24 1.419(6) . ?
C4 C5 1.496(5) . ?
C38 C42 1.422(5) . ?
C38 C39 1.419(6) . ?
C38 C37 1.411(6) . ?
C17 C16 1.387(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C16 C15 1.490(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.409(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.417(6) . ?
C20 C21 1.377(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 C6 1.425(5) . ?
C14 C10 1.424(6) . ?
C6 C7 1.368(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.368(6) . ?
C23 C24 1.423(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.406(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.400(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C21 H21 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.357(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10 C9 1.412(6) . ?
C10 C11 1.412(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.359(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.408(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.363(6) . ?
C36 H36 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.361(6) . ?
C30 C29 1.491(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.358(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.404(6) . ?
C40 H40 0.9500 . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu2 N4 176.78(14) . . ?
N6 Cu3 N1 176.81(14) . . ?
N3 Cu1 N2 175.53(14) . . ?
C31 S3 C34 102.17(18) . . ?
C3 S1 C6 103.36(18) . . ?
C17 S2 C20 103.64(18) . . ?
N2 N1 Cu3 115.7(2) . . ?
C2 N1 Cu3 136.1(3) . . ?
C2 N1 N2 108.1(3) . . ?
N1 N2 Cu1 122.9(2) . . ?
C4 N2 Cu1 128.7(3) . . ?
C4 N2 N1 108.3(3) . . ?
N3 N4 Cu2 116.3(2) . . ?
C18 N4 Cu2 135.3(3) . . ?
C18 N4 N3 108.4(3) . . ?
C27 N8 C28 117.1(3) . . ?
N5 N6 Cu3 120.4(2) . . ?
C32 N6 Cu3 131.0(3) . . ?
C32 N6 N5 108.6(3) . . ?
C41 N9 C42 117.0(4) . . ?
N6 N5 Cu2 122.6(2) . . ?
C30 N5 Cu2 129.3(3) . . ?
C30 N5 N6 108.0(3) . . ?
C13 N7 C14 117.2(4) . . ?
N4 N3 Cu1 119.7(2) . . ?
C16 N3 Cu1 131.9(3) . . ?
C16 N3 N4 108.4(3) . . ?
C42 C34 S3 115.6(3) . . ?
C35 C34 S3 124.3(3) . . ?
C35 C34 C42 120.1(4) . . ?
C2 C3 S1 128.6(3) . . ?
C4 C3 S1 125.6(3) . . ?
C4 C3 C2 105.3(3) . . ?
N1 C2 C3 108.6(3) . . ?
N1 C2 C1 122.2(3) . . ?
C3 C2 C1 129.1(4) . . ?
N4 C18 C17 108.5(3) . . ?
N4 C18 C19 122.0(3) . . ?
C17 C18 C19 129.5(4) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C32 C31 S3 127.0(3) . . ?
C30 C31 S3 127.0(3) . . ?
C30 C31 C32 105.9(3) . . ?
N8 C28 C20 118.9(4) . . ?
N8 C28 C24 122.0(4) . . ?
C24 C28 C20 119.1(4) . . ?
N2 C4 C3 109.6(3) . . ?
N2 C4 C5 120.9(4) . . ?
C3 C4 C5 129.4(4) . . ?
C39 C38 C42 116.7(4) . . ?
C37 C38 C42 119.7(4) . . ?
C37 C38 C39 123.6(4) . . ?
N9 C42 C34 117.9(3) . . ?
N9 C42 C38 123.4(4) . . ?
C38 C42 C34 118.6(3) . . ?
N6 C32 C33 121.8(3) . . ?
N6 C32 C31 108.7(3) . . ?
C31 C32 C33 129.5(3) . . ?
C18 C17 S2 127.0(3) . . ?
C16 C17 S2 126.5(3) . . ?
C16 C17 C18 106.2(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C16 C17 108.5(3) . . ?
N3 C16 C15 120.9(4) . . ?
C17 C16 C15 130.3(4) . . ?
N8 C27 H27 118.0 . . ?
N8 C27 C26 124.1(4) . . ?
C26 C27 H27 118.0 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C28 C20 S2 122.1(3) . . ?
C21 C20 S2 118.3(3) . . ?
C21 C20 C28 119.6(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C14 C6 118.1(3) . . ?
N7 C14 C10 123.0(4) . . ?
C10 C14 C6 118.9(4) . . ?
C14 C6 S1 115.7(3) . . ?
C7 C6 S1 124.3(3) . . ?
C7 C6 C14 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.5(4) . . ?
C21 C22 H22 119.8 . . ?
N7 C13 H13 118.1 . . ?
N7 C13 C12 123.8(4) . . ?
C12 C13 H13 118.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.5(4) . . ?
C40 C39 H39 120.3 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C10 C14 119.4(4) . . ?
C9 C10 C11 123.8(4) . . ?
C11 C10 C14 116.7(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(4) . . ?
C25 C26 H26 120.3 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(4) . . ?
C8 C7 H7 119.7 . . ?
C26 C25 H25 120.5 . . ?
C26 C25 C24 118.9(4) . . ?
C24 C25 H25 120.5 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.6(4) . . ?
C36 C37 H37 119.7 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C28 C24 C23 119.6(4) . . ?
C25 C24 C28 118.4(4) . . ?
C25 C24 C23 122.0(4) . . ?
N5 C30 C31 108.7(3) . . ?
N5 C30 C29 122.2(3) . . ?
C31 C30 C29 129.1(3) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.3 . . ?
N9 C41 H41 118.0 . . ?
N9 C41 C40 123.9(4) . . ?
C40 C41 H41 118.0 . . ?
C39 C40 C41 119.6(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 N4 N3 Cu1 0.2(4) . . . . ?
Cu2 N4 N3 C16 -179.5(2) . . . . ?
Cu2 N4 C18 C17 179.3(3) . . . . ?
Cu2 N4 C18 C19 -2.7(6) . . . . ?
Cu2 N5 C30 C31 -176.2(3) . . . . ?
Cu2 N5 C30 C29 1.7(5) . . . . ?
Cu3 N1 N2 Cu1 -0.4(4) . . . . ?
Cu3 N1 N2 C4 178.7(2) . . . . ?
Cu3 N1 C2 C3 -178.6(3) . . . . ?
Cu3 N1 C2 C1 -0.2(6) . . . . ?
Cu3 N6 N5 Cu2 -2.7(4) . . . . ?
Cu3 N6 N5 C30 -179.8(2) . . . . ?
Cu3 N6 C32 C33 -0.7(5) . . . . ?
Cu3 N6 C32 C31 179.4(3) . . . . ?
Cu1 N2 C4 C3 179.3(3) . . . . ?
Cu1 N2 C4 C5 -3.1(5) . . . . ?
Cu1 N3 C16 C17 -179.7(3) . . . . ?
Cu1 N3 C16 C15 5.8(5) . . . . ?
S3 C34 C42 N9 0.9(5) . . . . ?
S3 C34 C42 C38 178.4(3) . . . . ?
S3 C34 C35 C36 -179.1(3) . . . . ?
S3 C31 C32 N6 177.0(3) . . . . ?
S3 C31 C32 C33 -2.9(6) . . . . ?
S3 C31 C30 N5 -177.4(3) . . . . ?
S3 C31 C30 C29 4.9(6) . . . . ?
S1 C3 C2 N1 172.2(3) . . . . ?
S1 C3 C2 C1 -6.0(6) . . . . ?
S1 C3 C4 N2 -172.6(3) . . . . ?
S1 C3 C4 C5 10.2(6) . . . . ?
S1 C6 C7 C8 -179.8(3) . . . . ?
S2 C17 C16 N3 174.3(3) . . . . ?
S2 C17 C16 C15 -11.9(6) . . . . ?
S2 C20 C21 C22 -177.1(3) . . . . ?
N1 Cu3 N6 N5 48(3) . . . . ?
N1 Cu3 N6 C32 -131(2) . . . . ?
N1 N2 C4 C3 0.3(4) . . . . ?
N1 N2 C4 C5 177.9(3) . . . . ?
N2 Cu1 N3 N4 160.8(16) . . . . ?
N2 Cu1 N3 C16 -19.6(19) . . . . ?
N2 N1 C2 C3 -0.3(4) . . . . ?
N2 N1 C2 C1 178.1(3) . . . . ?
N4 Cu2 N5 N6 -93(3) . . . . ?
N4 Cu2 N5 C30 83(3) . . . . ?
N4 N3 C16 C17 -0.1(4) . . . . ?
N4 N3 C16 C15 -174.5(3) . . . . ?
N4 C18 C17 S2 -174.1(3) . . . . ?
N4 C18 C17 C16 0.4(4) . . . . ?
N8 C28 C20 S2 -1.6(5) . . . . ?
N8 C28 C20 C21 -178.5(4) . . . . ?
N8 C28 C24 C23 179.3(4) . . . . ?
N8 C28 C24 C25 -1.0(6) . . . . ?
N8 C27 C26 C25 0.1(7) . . . . ?
N6 Cu3 N1 N2 -43(3) . . . . ?
N6 Cu3 N1 C2 136(2) . . . . ?
N6 N5 C30 C31 0.7(4) . . . . ?
N6 N5 C30 C29 178.5(3) . . . . ?
N9 C41 C40 C39 0.6(7) . . . . ?
N5 Cu2 N4 N3 93(3) . . . . ?
N5 Cu2 N4 C18 -87(3) . . . . ?
N5 N6 C32 C33 -179.7(3) . . . . ?
N5 N6 C32 C31 0.3(4) . . . . ?
N7 C14 C6 S1 2.4(5) . . . . ?
N7 C14 C6 C7 -176.0(4) . . . . ?
N7 C14 C10 C9 177.3(4) . . . . ?
N7 C14 C10 C11 -1.2(6) . . . . ?
N7 C13 C12 C11 -1.0(7) . . . . ?
N3 Cu1 N2 N1 -161.9(16) . . . . ?
N3 Cu1 N2 C4 19.2(19) . . . . ?
N3 N4 C18 C17 -0.5(4) . . . . ?
N3 N4 C18 C19 177.5(3) . . . . ?
C34 S3 C31 C32 107.8(4) . . . . ?
C34 S3 C31 C30 -75.9(4) . . . . ?
C34 C35 C36 C37 0.7(6) . . . . ?
C3 S1 C6 C14 164.7(3) . . . . ?
C3 S1 C6 C7 -17.0(4) . . . . ?
C2 N1 N2 Cu1 -179.1(2) . . . . ?
C2 N1 N2 C4 0.0(4) . . . . ?
C2 C3 C4 N2 -0.5(4) . . . . ?
C2 C3 C4 C5 -177.8(4) . . . . ?
C18 N4 N3 Cu1 -179.9(2) . . . . ?
C18 N4 N3 C16 0.4(4) . . . . ?
C18 C17 C16 N3 -0.2(4) . . . . ?
C18 C17 C16 C15 173.5(4) . . . . ?
C31 S3 C34 C42 -176.4(3) . . . . ?
C31 S3 C34 C35 2.0(4) . . . . ?
C28 N8 C27 C26 -0.5(6) . . . . ?
C28 C20 C21 C22 -0.1(6) . . . . ?
C4 C3 C2 N1 0.5(4) . . . . ?
C4 C3 C2 C1 -177.7(4) . . . . ?
C38 C39 C40 C41 -1.4(6) . . . . ?
C38 C37 C36 C35 0.2(6) . . . . ?
C42 N9 C41 C40 0.9(6) . . . . ?
C42 C34 C35 C36 -0.8(6) . . . . ?
C42 C38 C39 C40 0.8(6) . . . . ?
C42 C38 C37 C36 -1.0(6) . . . . ?
C32 N6 N5 Cu2 176.5(2) . . . . ?
C32 N6 N5 C30 -0.6(4) . . . . ?
C32 C31 C30 N5 -0.5(4) . . . . ?
C32 C31 C30 C29 -178.2(4) . . . . ?
C17 S2 C20 C28 76.2(4) . . . . ?
C17 S2 C20 C21 -106.9(3) . . . . ?
C27 N8 C28 C20 179.4(4) . . . . ?
C27 N8 C28 C24 0.9(6) . . . . ?
C27 C26 C25 C24 -0.1(6) . . . . ?
C35 C34 C42 N9 -177.6(4) . . . . ?
C35 C34 C42 C38 0.0(6) . . . . ?
C20 S2 C17 C18 -114.3(4) . . . . ?
C20 S2 C17 C16 72.3(4) . . . . ?
C20 C28 C24 C23 0.8(6) . . . . ?
C20 C28 C24 C25 -179.5(4) . . . . ?
C19 C18 C17 S2 8.2(6) . . . . ?
C19 C18 C17 C16 -177.3(4) . . . . ?
C14 N7 C13 C12 1.0(6) . . . . ?
C14 C6 C7 C8 -1.5(6) . . . . ?
C14 C10 C9 C8 -1.3(6) . . . . ?
C14 C10 C11 C12 1.3(6) . . . . ?
C6 S1 C3 C2 94.2(4) . . . . ?
C6 S1 C3 C4 -95.6(4) . . . . ?
C6 C14 C10 C9 -0.5(6) . . . . ?
C6 C14 C10 C11 -179.1(4) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?
C23 C22 C21 C20 -0.9(6) . . . . ?
C22 C23 C24 C28 -1.8(6) . . . . ?
C22 C23 C24 C25 178.5(4) . . . . ?
C13 N7 C14 C6 178.0(4) . . . . ?
C13 N7 C14 C10 0.1(6) . . . . ?
C13 C12 C11 C10 -0.3(7) . . . . ?
C39 C38 C42 N9 0.7(6) . . . . ?
C39 C38 C42 C34 -176.7(4) . . . . ?
C39 C38 C37 C36 176.5(4) . . . . ?
C10 C14 C6 S1 -179.6(3) . . . . ?
C10 C14 C6 C7 1.9(6) . . . . ?
C10 C9 C8 C7 1.8(7) . . . . ?
C26 C25 C24 C28 0.6(6) . . . . ?
C26 C25 C24 C23 -179.7(4) . . . . ?
C37 C38 C42 N9 178.3(4) . . . . ?
C37 C38 C42 C34 0.9(6) . . . . ?
C37 C38 C39 C40 -176.7(4) . . . . ?
C9 C10 C11 C12 -177.2(4) . . . . ?
C24 C28 C20 S2 177.0(3) . . . . ?
C24 C28 C20 C21 0.1(6) . . . . ?
C24 C23 C22 C21 1.8(6) . . . . ?
C30 C31 C32 N6 0.1(4) . . . . ?
C30 C31 C32 C33 -179.9(4) . . . . ?
C41 N9 C42 C34 175.9(4) . . . . ?
C41 N9 C42 C38 -1.5(6) . . . . ?
C11 C10 C9 C8 177.1(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MB@I
_database_code_depnum_ccdc_archive 'CCDC 2048269'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H72 Cu12 I6 N18 S6, 3(C7 H8)'
_chemical_formula_sum            'C105 H96 Cu12 I6 N18 S6'
_chemical_formula_weight         3326.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'

_cell_length_a                   18.0392(2)
_cell_length_b                   18.0392(2)
_cell_length_c                   20.6238(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5812.11(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11312
_cell_measurement_theta_min      2.8090
_cell_measurement_theta_max      73.9790

_exptl_crystal_description       column
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measrued'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_F_000             3228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    16.251
_shelx_estimated_absorpt_T_min   0.356
_shelx_estimated_absorpt_T_max   0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Enhance (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20470
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.828
_diffrn_reflns_theta_max         74.148
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3990
_reflns_number_gt                3761
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    OLEX
_computing_publication_material  OLEX
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+45.5672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3990
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1310
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.45394(6) -0.07909(6) 0.18542(4) 0.0250(2) Uani 1 1 d . . . . .
Cu2 Cu -0.00061(5) 0.10288(5) 0.07550(4) 0.0219(2) Uani 1 1 d . . . . .
I1 I -0.45871(4) -0.20373(4) 0.250000 0.03146(17) Uani 1 2 d S T P . .
I2 I -0.47763(5) 0.03138(4) 0.250000 0.03511(18) Uani 1 2 d S T P . .
S1 S -0.34959(8) 0.00507(9) 0.10748(6) 0.0195(3) Uani 1 1 d . . . . .
N1 N -0.5355(3) -0.1255(3) 0.1070(2) 0.0202(9) Uani 1 1 d . . . . .
N2 N -0.1189(3) 0.0435(3) 0.0765(2) 0.0215(10) Uani 1 1 d . . . . .
N3 N -0.1632(3) -0.0454(3) 0.0811(2) 0.0217(10) Uani 1 1 d . . . . .
C1 C -0.6183(4) -0.1801(4) 0.1141(3) 0.0277(13) Uani 1 1 d . . . . .
H1 H -0.640533 -0.196486 0.156718 0.033 Uiso 1 1 calc R U . . .
C2 C -0.6748(4) -0.2148(4) 0.0615(3) 0.0297(13) Uani 1 1 d . . . . .
H2 H -0.733902 -0.253408 0.068821 0.036 Uiso 1 1 calc R U . . .
C3 C -0.6441(4) -0.1928(4) -0.0002(3) 0.0264(13) Uani 1 1 d . . . . .
H3 H -0.681632 -0.216122 -0.036213 0.032 Uiso 1 1 calc R U . . .
C4 C -0.5558(4) -0.1349(4) -0.0101(3) 0.0235(12) Uani 1 1 d . . . . .
C5 C -0.5192(4) -0.1082(4) -0.0725(3) 0.0257(12) Uani 1 1 d . . . . .
H5 H -0.554312 -0.130405 -0.109873 0.031 Uiso 1 1 calc R U . . .
C6 C -0.4343(4) -0.0511(4) -0.0794(3) 0.0273(13) Uani 1 1 d . . . . .
H6 H -0.410396 -0.034311 -0.121529 0.033 Uiso 1 1 calc R U . . .
C7 C -0.3810(4) -0.0163(4) -0.0239(3) 0.0221(11) Uani 1 1 d . . . . .
H7 H -0.321955 0.024256 -0.029239 0.027 Uiso 1 1 calc R U . . .
C8 C -0.4144(3) -0.0409(3) 0.0373(3) 0.0186(11) Uani 1 1 d . . . . .
C9 C -0.5035(3) -0.1015(3) 0.0454(3) 0.0176(10) Uani 1 1 d . . . . .
C10 C -0.2571(3) -0.0007(4) 0.0908(3) 0.0189(11) Uani 1 1 d . . . . .
C11 C -0.1753(4) 0.0708(4) 0.0817(3) 0.0191(11) Uani 1 1 d . . . . .
C12 C -0.2460(3) -0.0720(4) 0.0902(3) 0.0182(10) Uani 1 1 d . . . . .
C13 C -0.1477(4) 0.1628(4) 0.0806(3) 0.0245(12) Uani 1 1 d . . . . .
H13A H -0.197827 0.170009 0.084920 0.037 Uiso 1 1 calc R U . . .
H13B H -0.108185 0.191729 0.116576 0.037 Uiso 1 1 calc R U . . .
H13C H -0.118763 0.187772 0.039403 0.037 Uiso 1 1 calc R U . . .
C14 C -0.3107(5) -0.1644(5) 0.0976(4) 0.0418(14) Uani 1 1 d . . . . .
H14A H -0.367476 -0.170806 0.103801 0.063 Uiso 1 1 calc R U . . .
H14B H -0.311046 -0.195552 0.058544 0.063 Uiso 1 1 calc R U . . .
H14C H -0.296208 -0.187729 0.135321 0.063 Uiso 1 1 calc R U . . .
C15 C -0.0957(15) -0.2968(16) 0.250000 0.095(6) Uani 1 2 d S T P . .
H15 H -0.040810 -0.292129 0.250000 0.114 Uiso 1 2 calc R U P . .
C16 C -0.1638(10) -0.3733(15) 0.250000 0.081(4) Uani 1 2 d S T P . .
H16 H -0.158290 -0.423016 0.250000 0.097 Uiso 1 2 calc R U P . .
C17 C -0.2428(9) -0.3804(14) 0.250000 0.081(4) Uani 1 2 d S T P . .
H17 H -0.291038 -0.436621 0.250000 0.097 Uiso 1 2 calc R U P . .
C18 C -0.2589(13) -0.3126(12) 0.250000 0.078(3) Uani 1 2 d S T P . .
H18 H -0.315367 -0.321270 0.250000 0.094 Uiso 1 2 calc R U P . .
C19 C -0.1844(12) -0.2286(12) 0.250000 0.078(3) Uani 1 2 d S T P . .
H19 H -0.188137 -0.177948 0.250000 0.094 Uiso 1 2 calc R U P . .
C20 C -0.1002(8) -0.2267(10) 0.250000 0.057(4) Uani 1 2 d S T P . .
C21 C -0.0200(7) -0.1416(7) 0.250000 0.0418(14) Uani 1 2 d S T P . .
H21A H -0.034607 -0.096037 0.250000 0.063 Uiso 1 2 calc R U P . .
H21B H 0.013632 -0.136396 0.288798 0.063 Uiso 0.5 1 calc R U P . .
H21C H 0.013632 -0.136396 0.211202 0.063 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.062(5) . ?
Cu1 S1 2.3608(16) . ?
Cu1 I1 2.5775(10) . ?
Cu1 I2 2.6038(10) . ?
Cu1 Cu1 2.6639(16) 10_556 ?
Cu2 N2 1.849(5) . ?
Cu2 N3 1.854(5) 5 ?
S1 C10 1.756(6) . ?
S1 C8 1.782(6) . ?
N1 C1 1.324(8) . ?
N1 C9 1.372(7) . ?
N2 C11 1.336(8) . ?
N2 N3 1.391(7) . ?
N3 C12 1.334(7) . ?
C1 C2 1.402(9) . ?
C2 C3 1.366(9) . ?
C3 C4 1.416(8) . ?
C4 C9 1.413(8) . ?
C4 C5 1.415(9) . ?
C5 C6 1.360(9) . ?
C6 C7 1.422(9) . ?
C7 C8 1.374(8) . ?
C8 C9 1.432(8) . ?
C10 C12 1.399(8) . ?
C10 C11 1.404(8) . ?
C11 C13 1.476(8) . ?
C12 C14 1.490(9) . ?
C15 C16 1.31(3) . ?
C15 C20 1.31(3) . ?
C16 C17 1.37(2) . ?
C17 C18 1.39(3) . ?
C18 C19 1.44(2) . ?
C19 C20 1.50(2) . ?
C20 C21 1.493(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 S1 84.51(14) . . ?
N1 Cu1 I1 110.23(14) . . ?
S1 Cu1 I1 125.51(5) . . ?
N1 Cu1 I2 110.79(14) . . ?
S1 Cu1 I2 103.85(5) . . ?
I1 Cu1 I2 117.17(3) . . ?
N1 Cu1 Cu1 141.69(13) . 10_556 ?
S1 Cu1 Cu1 132.91(4) . 10_556 ?
I1 Cu1 Cu1 58.89(2) . 10_556 ?
I2 Cu1 Cu1 59.23(2) . 10_556 ?
N2 Cu2 N3 175.8(2) . 5 ?
Cu1 I1 Cu1 62.23(4) . 10_556 ?
Cu1 I2 Cu1 61.53(4) 10_556 . ?
C10 S1 C8 103.6(3) . . ?
C10 S1 Cu1 124.83(19) . . ?
C8 S1 Cu1 97.28(19) . . ?
C1 N1 C9 118.5(5) . . ?
C1 N1 Cu1 121.7(4) . . ?
C9 N1 Cu1 119.7(4) . . ?
C11 N2 N3 108.4(5) . . ?
C11 N2 Cu2 131.1(4) . . ?
N3 N2 Cu2 119.9(4) . . ?
C12 N3 N2 108.6(5) . . ?
C12 N3 Cu2 132.3(4) . 3 ?
N2 N3 Cu2 119.2(4) . 3 ?
N1 C1 C2 123.0(6) . . ?
C3 C2 C1 119.5(6) . . ?
C2 C3 C4 119.5(6) . . ?
C9 C4 C3 117.5(5) . . ?
C9 C4 C5 119.6(5) . . ?
C3 C4 C5 122.9(6) . . ?
C6 C5 C4 120.6(5) . . ?
C5 C6 C7 120.4(5) . . ?
C8 C7 C6 120.4(5) . . ?
C7 C8 C9 119.8(5) . . ?
C7 C8 S1 121.1(4) . . ?
C9 C8 S1 119.1(4) . . ?
N1 C9 C4 122.0(5) . . ?
N1 C9 C8 118.9(5) . . ?
C4 C9 C8 119.1(5) . . ?
C12 C10 C11 105.9(5) . . ?
C12 C10 S1 129.3(4) . . ?
C11 C10 S1 124.5(4) . . ?
N2 C11 C10 108.5(5) . . ?
N2 C11 C13 121.5(5) . . ?
C10 C11 C13 130.0(5) . . ?
N3 C12 C10 108.6(5) . . ?
N3 C12 C14 121.9(5) . . ?
C10 C12 C14 129.5(5) . . ?
C16 C15 C20 123(2) . . ?
C15 C16 C17 119(2) . . ?
C16 C17 C18 126(2) . . ?
C17 C18 C19 115.5(18) . . ?
C18 C19 C20 115.3(17) . . ?
C15 C20 C19 121.9(16) . . ?
C15 C20 C21 119.8(16) . . ?
C19 C20 C21 118.2(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N2 N3 C12 -1.2(6) . . . . ?
Cu2 N2 N3 C12 171.3(4) . . . . ?
C11 N2 N3 Cu2 179.9(4) . . . 3 ?
Cu2 N2 N3 Cu2 -7.7(5) . . . 3 ?
C9 N1 C1 C2 0.3(9) . . . . ?
Cu1 N1 C1 C2 -177.8(5) . . . . ?
N1 C1 C2 C3 0.6(10) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C2 C3 C4 C9 -0.9(9) . . . . ?
C2 C3 C4 C5 -179.3(6) . . . . ?
C9 C4 C5 C6 0.2(9) . . . . ?
C3 C4 C5 C6 178.7(6) . . . . ?
C4 C5 C6 C7 -0.9(9) . . . . ?
C5 C6 C7 C8 1.0(9) . . . . ?
C6 C7 C8 C9 -0.5(8) . . . . ?
C6 C7 C8 S1 -177.5(4) . . . . ?
C10 S1 C8 C7 -47.9(5) . . . . ?
Cu1 S1 C8 C7 -176.5(4) . . . . ?
C10 S1 C8 C9 135.0(4) . . . . ?
Cu1 S1 C8 C9 6.5(4) . . . . ?
C1 N1 C9 C4 -1.5(8) . . . . ?
Cu1 N1 C9 C4 176.6(4) . . . . ?
C1 N1 C9 C8 178.6(5) . . . . ?
Cu1 N1 C9 C8 -3.3(7) . . . . ?
C3 C4 C9 N1 1.8(8) . . . . ?
C5 C4 C9 N1 -179.6(5) . . . . ?
C3 C4 C9 C8 -178.3(5) . . . . ?
C5 C4 C9 C8 0.3(8) . . . . ?
C7 C8 C9 N1 179.8(5) . . . . ?
S1 C8 C9 N1 -3.1(7) . . . . ?
C7 C8 C9 C4 -0.1(8) . . . . ?
S1 C8 C9 C4 176.9(4) . . . . ?
C8 S1 C10 C12 -72.8(6) . . . . ?
Cu1 S1 C10 C12 36.2(6) . . . . ?
C8 S1 C10 C11 114.3(5) . . . . ?
Cu1 S1 C10 C11 -136.6(4) . . . . ?
N3 N2 C11 C10 1.0(6) . . . . ?
Cu2 N2 C11 C10 -170.3(4) . . . . ?
N3 N2 C11 C13 178.3(5) . . . . ?
Cu2 N2 C11 C13 7.0(8) . . . . ?
C12 C10 C11 N2 -0.5(6) . . . . ?
S1 C10 C11 N2 173.8(4) . . . . ?
C12 C10 C11 C13 -177.5(6) . . . . ?
S1 C10 C11 C13 -3.2(9) . . . . ?
N2 N3 C12 C10 0.9(6) . . . . ?
Cu2 N3 C12 C10 179.6(4) 3 . . . ?
N2 N3 C12 C14 -179.4(6) . . . . ?
Cu2 N3 C12 C14 -0.7(9) 3 . . . ?
C11 C10 C12 N3 -0.3(6) . . . . ?
S1 C10 C12 N3 -174.1(4) . . . . ?
C11 C10 C12 C14 -179.9(6) . . . . ?
S1 C10 C12 C14 6.2(10) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C15 C20 C21 180.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C18 C19 C20 C21 180.0 . . . . ?

_refine_diff_density_max         1.949
_refine_diff_density_min         -3.321
_refine_diff_density_rms         0.162


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TPB@I
_database_code_depnum_ccdc_archive 'CCDC 2048273'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H72 Cu12 I6 N18 S6, C24 H18'
_chemical_formula_sum            'C108 H90 Cu12 I6 N18 S6'
_chemical_formula_weight         3356.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'

_cell_length_a                   17.96610(10)
_cell_length_b                   17.96610(10)
_cell_length_c                   20.6209(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5764.29(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11278
_cell_measurement_theta_min      3.5390
_cell_measurement_theta_max      73.7100

_exptl_crystal_description       column
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_F_000             3252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    16.396
_shelx_estimated_absorpt_T_min   0.192
_shelx_estimated_absorpt_T_max   0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.45460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19492
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.840
_diffrn_reflns_theta_max         74.218
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3993
_reflns_number_gt                3808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    OLEX
_computing_publication_material  OLEX
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+18.1505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3993
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.07155(4) -0.37980(4) -0.18581(3) 0.02101(16) Uani 1 1 d . . . . .
Cu2 Cu -0.10348(4) -0.10296(4) -0.07895(3) 0.01896(16) Uani 1 1 d . . . . .
I1 I -0.04185(3) -0.51416(2) -0.250000 0.02263(12) Uani 1 2 d S T P . .
I2 I 0.19651(3) -0.25792(3) -0.250000 0.03308(14) Uani 1 2 d S T P . .
S1 S -0.01015(6) -0.35893(6) -0.10628(5) 0.0171(2) Uani 1 1 d . . . . .
N1 N 0.1217(2) -0.4135(2) -0.10901(18) 0.0186(7) Uani 1 1 d . . . . .
N2 N -0.0445(2) -0.1631(2) -0.07835(18) 0.0194(7) Uani 1 1 d . . . . .
N3 N 0.0438(2) -0.1195(2) -0.08355(17) 0.0186(7) Uani 1 1 d . . . . .
C1 C 0.1772(3) -0.4405(3) -0.1169(2) 0.0232(9) Uani 1 1 d . . . . .
H1 H 0.191674 -0.447658 -0.159889 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2161(3) -0.4593(3) -0.0652(2) 0.0263(10) Uani 1 1 d . . . . .
H2 H 0.254975 -0.479617 -0.073368 0.032 Uiso 1 1 calc R U . . .
C3 C 0.1973(3) -0.4481(3) -0.0032(2) 0.0258(10) Uani 1 1 d . . . . .
H3 H 0.224100 -0.459071 0.032334 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1378(3) -0.4200(3) 0.0079(2) 0.0200(8) Uani 1 1 d . . . . .
C5 C 0.1133(3) -0.4090(3) 0.0713(2) 0.0228(9) Uani 1 1 d . . . . .
H5 H 0.138164 -0.419556 0.108285 0.027 Uiso 1 1 calc R U . . .
C6 C 0.0541(3) -0.3833(3) 0.0791(2) 0.0240(9) Uani 1 1 d . . . . .
H6 H 0.037980 -0.376228 0.121476 0.029 Uiso 1 1 calc R U . . .
C7 C 0.0168(3) -0.3672(3) 0.0248(2) 0.0203(8) Uani 1 1 d . . . . .
H7 H -0.024735 -0.349842 0.031052 0.024 Uiso 1 1 calc R U . . .
C8 C 0.0394(3) -0.3761(2) -0.0372(2) 0.0166(8) Uani 1 1 d . . . . .
C9 C 0.1009(2) -0.4036(2) -0.0469(2) 0.0158(8) Uani 1 1 d . . . . .
C10 C -0.0028(3) -0.2594(3) -0.0903(2) 0.0167(8) Uani 1 1 d . . . . .
C11 C -0.0729(3) -0.2475(3) -0.0824(2) 0.0179(8) Uani 1 1 d . . . . .
C12 C 0.0697(3) -0.1769(3) -0.0913(2) 0.0183(8) Uani 1 1 d . . . . .
C13 C -0.1665(3) -0.3108(3) -0.0798(2) 0.0241(9) Uani 1 1 d . . . . .
H13A H -0.175510 -0.369153 -0.083416 0.036 Uiso 1 1 calc R U . . .
H13B H -0.190192 -0.304874 -0.038622 0.036 Uiso 1 1 calc R U . . .
H13C H -0.195559 -0.300141 -0.115854 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1623(3) -0.1502(3) -0.0977(2) 0.0241(9) Uani 1 1 d . . . . .
H14A H 0.168154 -0.201202 -0.102939 0.036 Uiso 1 1 calc R U . . .
H14B H 0.186375 -0.112940 -0.135776 0.036 Uiso 1 1 calc R U . . .
H14C H 0.193248 -0.118720 -0.058760 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1838(5) 0.0653(5) -0.250000 0.0292(14) Uani 1 2 d S T P . .
C16 C 0.2435(5) 0.1544(5) -0.250000 0.0347(16) Uani 1 2 d S T P . .
H16 H 0.223133 0.194071 -0.250000 0.042 Uiso 1 2 calc R U P . .
C17 C 0.3318(5) 0.1851(5) -0.250000 0.0369(17) Uani 1 2 d S T P . .
H17 H 0.370842 0.245254 -0.250000 0.044 Uiso 1 2 calc R U P . .
C18 C 0.3631(5) 0.1284(5) -0.250000 0.0363(16) Uani 1 2 d S T P . .
H18 H 0.423291 0.149687 -0.250000 0.044 Uiso 1 2 calc R U P . .
C19 C 0.3068(5) 0.0417(5) -0.250000 0.0370(17) Uani 1 2 d S T P . .
H19 H 0.327971 0.002690 -0.250000 0.044 Uiso 1 2 calc R U P . .
C20 C 0.2181(5) 0.0104(5) -0.250000 0.0368(17) Uani 1 2 d S T P . .
H20 H 0.180047 -0.049981 -0.250000 0.044 Uiso 1 2 calc R U P . .
C21 C 0.0902(5) 0.0320(5) -0.250000 0.0276(14) Uani 1 2 d S T P . .
C22 C 0.0564(5) 0.0878(4) -0.250000 0.0281(14) Uani 1 2 d S T P . .
H22 H 0.095157 0.148012 -0.250000 0.034 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.057(4) . ?
Cu1 S1 2.3527(11) . ?
Cu1 I2 2.5828(7) . ?
Cu1 I1 2.6099(7) . ?
Cu1 Cu1 2.6471(12) 10 ?
Cu2 N3 1.854(4) 5 ?
Cu2 N2 1.852(4) . ?
S1 C10 1.757(4) . ?
S1 C8 1.787(4) . ?
N1 C1 1.320(5) . ?
N1 C9 1.370(5) . ?
N2 C11 1.340(5) . ?
N2 N3 1.379(5) . ?
N3 C12 1.336(5) . ?
C1 C2 1.406(7) . ?
C2 C3 1.364(7) . ?
C3 C4 1.411(6) . ?
C4 C9 1.414(6) . ?
C4 C5 1.425(6) . ?
C5 C6 1.362(7) . ?
C6 C7 1.408(7) . ?
C7 C8 1.375(6) . ?
C8 C9 1.431(6) . ?
C10 C11 1.388(6) . ?
C10 C12 1.401(6) . ?
C11 C13 1.488(6) . ?
C12 C14 1.489(6) . ?
C15 C20 1.401(10) . ?
C15 C16 1.412(10) . ?
C15 C21 1.477(10) . ?
C16 C17 1.396(11) . ?
C17 C18 1.387(11) . ?
C18 C19 1.369(12) . ?
C19 C20 1.399(11) . ?
C21 C22 1.407(10) . ?
C21 C22 1.401(10) 8 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 S1 84.85(10) . . ?
N1 Cu1 I2 108.74(10) . . ?
S1 Cu1 I2 124.70(4) . . ?
N1 Cu1 I1 111.85(10) . . ?
S1 Cu1 I1 103.90(3) . . ?
I2 Cu1 I1 118.03(2) . . ?
N1 Cu1 Cu1 140.34(10) . 10 ?
S1 Cu1 Cu1 134.19(3) . 10 ?
I2 Cu1 Cu1 59.172(15) . 10 ?
I1 Cu1 Cu1 59.526(14) . 10 ?
N3 Cu2 N2 177.39(16) 5 . ?
Cu1 I1 Cu1 60.95(3) 10 . ?
Cu1 I2 Cu1 61.65(3) 10 . ?
C10 S1 C8 103.64(19) . . ?
C10 S1 Cu1 123.89(14) . . ?
C8 S1 Cu1 97.09(14) . . ?
C1 N1 C9 117.9(4) . . ?
C1 N1 Cu1 122.4(3) . . ?
C9 N1 Cu1 119.5(3) . . ?
C11 N2 N3 108.4(3) . . ?
C11 N2 Cu2 131.0(3) . . ?
N3 N2 Cu2 120.0(3) . . ?
C12 N3 N2 108.5(3) . . ?
C12 N3 Cu2 132.5(3) . 3 ?
N2 N3 Cu2 118.9(3) . 3 ?
N1 C1 C2 123.6(4) . . ?
C3 C2 C1 119.1(4) . . ?
C2 C3 C4 119.6(4) . . ?
C3 C4 C9 117.6(4) . . ?
C3 C4 C5 122.8(4) . . ?
C9 C4 C5 119.7(4) . . ?
C6 C5 C4 120.1(4) . . ?
C5 C6 C7 120.6(4) . . ?
C8 C7 C6 121.0(4) . . ?
C7 C8 C9 119.7(4) . . ?
C7 C8 S1 121.2(3) . . ?
C9 C8 S1 119.0(3) . . ?
N1 C9 C4 122.2(4) . . ?
N1 C9 C8 118.9(4) . . ?
C4 C9 C8 118.8(4) . . ?
C11 C10 C12 105.9(4) . . ?
C11 C10 S1 124.5(3) . . ?
C12 C10 S1 129.1(3) . . ?
N2 C11 C10 108.7(4) . . ?
N2 C11 C13 120.5(4) . . ?
C10 C11 C13 130.7(4) . . ?
N3 C12 C10 108.5(4) . . ?
N3 C12 C14 121.7(4) . . ?
C10 C12 C14 129.8(4) . . ?
C20 C15 C16 116.5(7) . . ?
C20 C15 C21 121.9(7) . . ?
C16 C15 C21 121.6(7) . . ?
C17 C16 C15 121.1(7) . . ?
C16 C17 C18 120.5(7) . . ?
C19 C18 C17 119.7(7) . . ?
C18 C19 C20 120.2(7) . . ?
C19 C20 C15 122.0(7) . . ?
C22 C21 C22 117.3(7) . 8 ?
C22 C21 C15 121.4(7) . . ?
C22 C21 C15 121.3(7) 8 . ?
C21 C22 C21 122.7(7) . 3 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N2 N3 C12 0.5(5) . . . . ?
Cu2 N2 N3 C12 -171.3(3) . . . . ?
C11 N2 N3 Cu2 -179.4(3) . . . 3 ?
Cu2 N2 N3 Cu2 8.9(4) . . . 3 ?
C9 N1 C1 C2 -0.1(6) . . . . ?
Cu1 N1 C1 C2 176.3(3) . . . . ?
N1 C1 C2 C3 -1.1(7) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C2 C3 C4 C9 -0.8(6) . . . . ?
C2 C3 C4 C5 178.3(4) . . . . ?
C3 C4 C5 C6 -178.7(4) . . . . ?
C9 C4 C5 C6 0.4(6) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C5 C6 C7 C8 -0.6(7) . . . . ?
C6 C7 C8 C9 1.0(6) . . . . ?
C6 C7 C8 S1 178.1(3) . . . . ?
C10 S1 C8 C7 49.5(4) . . . . ?
Cu1 S1 C8 C7 177.0(3) . . . . ?
C10 S1 C8 C9 -133.4(3) . . . . ?
Cu1 S1 C8 C9 -6.0(3) . . . . ?
C1 N1 C9 C4 0.9(6) . . . . ?
Cu1 N1 C9 C4 -175.6(3) . . . . ?
C1 N1 C9 C8 -178.7(4) . . . . ?
Cu1 N1 C9 C8 4.8(5) . . . . ?
C3 C4 C9 N1 -0.5(6) . . . . ?
C5 C4 C9 N1 -179.6(4) . . . . ?
C3 C4 C9 C8 179.1(4) . . . . ?
C5 C4 C9 C8 0.0(6) . . . . ?
C7 C8 C9 N1 178.9(4) . . . . ?
S1 C8 C9 N1 1.8(5) . . . . ?
C7 C8 C9 C4 -0.7(6) . . . . ?
S1 C8 C9 C4 -177.8(3) . . . . ?
C8 S1 C10 C11 -117.4(4) . . . . ?
Cu1 S1 C10 C11 134.2(3) . . . . ?
C8 S1 C10 C12 71.9(4) . . . . ?
Cu1 S1 C10 C12 -36.6(5) . . . . ?
N3 N2 C11 C10 -0.1(5) . . . . ?
Cu2 N2 C11 C10 170.5(3) . . . . ?
N3 N2 C11 C13 -178.5(4) . . . . ?
Cu2 N2 C11 C13 -8.0(6) . . . . ?
C12 C10 C11 N2 -0.4(5) . . . . ?
S1 C10 C11 N2 -172.9(3) . . . . ?
C12 C10 C11 C13 177.9(5) . . . . ?
S1 C10 C11 C13 5.3(7) . . . . ?
N2 N3 C12 C10 -0.7(5) . . . . ?
Cu2 N3 C12 C10 179.1(3) 3 . . . ?
N2 N3 C12 C14 -179.4(4) . . . . ?
Cu2 N3 C12 C14 0.4(7) 3 . . . ?
C11 C10 C12 N3 0.7(5) . . . . ?
S1 C10 C12 N3 172.8(3) . . . . ?
C11 C10 C12 C14 179.2(5) . . . . ?
S1 C10 C12 C14 -8.7(7) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C21 C15 C16 C17 180.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C21 C15 C20 C19 180.0 . . . . ?
C20 C15 C21 C22 180.0 . . . . ?
C16 C15 C21 C22 0.0 . . . . ?
C20 C15 C21 C22 0.0 . . . 8 ?
C16 C15 C21 C22 180.0 . . . 8 ?
C22 C21 C22 C21 0.0 8 . . 3 ?
C15 C21 C22 C21 180.0 . . . 3 ?

_refine_diff_density_max         2.236
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.136





####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_B@I
_database_code_depnum_ccdc_archive 'CCDC 2048259'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H72 Cu12 I6 N18 S6, 3(C6 H6)'
_chemical_formula_sum            'C102 H90 Cu12 I6 N18 S6'
_chemical_formula_weight         3284.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'

_cell_length_a                   17.94290(10)
_cell_length_b                   17.94290(10)
_cell_length_c                   20.5857(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5739.60(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27159
_cell_measurement_theta_min      2.8180
_cell_measurement_theta_max      73.8100
_exptl_absorpt_coefficient_mu    16.447

_exptl_crystal_description       column
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_F_000             3180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_shelx_estimated_absorpt_T_min   0.146
_shelx_estimated_absorpt_T_max   0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.15874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Enhance (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36565
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.844
_diffrn_reflns_theta_max         74.126
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3989
_reflns_number_gt                3978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Olex
_computing_publication_material  Olex
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+39.6099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3989
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.38022(5) 0.45879(5) 0.18499(4) 0.01993(18) Uani 1 1 d . . . . .
Cu2 Cu 0.10401(5) 0.00063(4) 0.07786(4) 0.01920(19) Uani 1 1 d . . . . .
I1 I 0.51649(3) 0.48713(4) 0.250000 0.03190(16) Uani 1 2 d S T P . .
I2 I 0.26147(3) 0.46679(4) 0.250000 0.02976(16) Uani 1 2 d S T P . .
S1 S 0.35716(7) 0.35133(7) 0.10845(6) 0.0145(2) Uani 1 1 d . . . . .
N1 N 0.4130(3) 0.5380(3) 0.1053(2) 0.0155(8) Uani 1 1 d . . . . .
N2 N 0.1185(3) 0.1638(3) 0.0842(2) 0.0175(8) Uani 1 1 d . . . . .
N3 N 0.1634(3) 0.1198(3) 0.0771(2) 0.0182(8) Uani 1 1 d . . . . .
C1 C 0.4408(3) 0.6216(3) 0.1106(3) 0.0228(11) Uani 1 1 d . . . . .
H1 H 0.447733 0.645425 0.152853 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4604(3) 0.6766(3) 0.0570(3) 0.0259(12) Uani 1 1 d . . . . .
H2 H 0.480837 0.736219 0.063367 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4499(3) 0.6441(3) -0.0043(3) 0.0222(11) Uani 1 1 d . . . . .
H3 H 0.462047 0.680446 -0.041056 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4205(3) 0.5547(3) -0.0125(3) 0.0165(9) Uani 1 1 d . . . . .
C5 C 0.4094(3) 0.5167(3) -0.0746(3) 0.0206(10) Uani 1 1 d . . . . .
H5 H 0.420612 0.550780 -0.112553 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3823(3) 0.4305(4) -0.0800(3) 0.0209(10) Uani 1 1 d . . . . .
H6 H 0.374875 0.404973 -0.121668 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3656(3) 0.3802(3) -0.0237(3) 0.0180(10) Uani 1 1 d . . . . .
H7 H 0.347219 0.320808 -0.028064 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3749(3) 0.4144(3) 0.0370(2) 0.0124(9) Uani 1 1 d . . . . .
C9 C 0.4035(3) 0.5041(3) 0.0441(2) 0.0125(9) Uani 1 1 d . . . . .
C10 C 0.2582(3) 0.2583(3) 0.0925(2) 0.0154(9) Uani 1 1 d . . . . .
C11 C 0.2473(3) 0.1767(3) 0.0819(2) 0.0156(9) Uani 1 1 d . . . . .
C12 C 0.1755(3) 0.2471(3) 0.0936(2) 0.0148(9) Uani 1 1 d . . . . .
C13 C 0.3125(3) 0.1481(3) 0.0779(3) 0.0230(11) Uani 1 1 d . . . . .
H13A H 0.370395 0.198148 0.082378 0.035 Uiso 1 1 calc R U . . .
H13B H 0.302295 0.107066 0.112873 0.035 Uiso 1 1 calc R U . . .
H13C H 0.307525 0.120498 0.035808 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1470(3) 0.3117(3) 0.1030(3) 0.0226(11) Uani 1 1 d . . . . .
H14A H 0.197503 0.368922 0.109156 0.034 Uiso 1 1 calc R U . . .
H14B H 0.114945 0.312291 0.064649 0.034 Uiso 1 1 calc R U . . .
H14C H 0.109892 0.296323 0.141406 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3300(18) 0.1910(15) 0.250000 0.110(8) Uani 1 2 d S T P . .
H15 H 0.374716 0.249410 0.250000 0.132 Uiso 1 2 calc R U P . .
C16 C 0.3493(15) 0.1238(13) 0.250000 0.091(6) Uani 1 2 d S T P . .
H16 H 0.406999 0.135102 0.250000 0.109 Uiso 1 2 calc R U P . .
C17 C 0.2757(16) 0.0353(13) 0.250000 0.091(7) Uani 1 2 d S T P . .
H17 H 0.285917 -0.011754 0.250000 0.109 Uiso 1 2 calc R U P . .
C18 C 0.1991(18) 0.0208(16) 0.250000 0.105(7) Uani 1 2 d S T P . .
H18 H 0.154745 -0.037833 0.250000 0.126 Uiso 1 2 calc R U P . .
C19 C 0.1728(18) 0.084(2) 0.250000 0.115(8) Uani 1 2 d S T P . .
H19 H 0.114344 0.070317 0.250000 0.138 Uiso 1 2 calc R U P . .
C20 C 0.244(2) 0.170(2) 0.250000 0.129(11) Uani 1 2 d S T P . .
H20 H 0.231848 0.215695 0.250000 0.154 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.054(4) . ?
Cu1 S1 2.3609(13) . ?
Cu1 I2 2.5801(8) . ?
Cu1 I1 2.6047(9) . ?
Cu1 Cu1 2.6766(15) 10_556 ?
Cu2 N3 1.852(4) . ?
Cu2 N2 1.856(4) 5 ?
S1 C10 1.756(5) . ?
S1 C8 1.785(5) . ?
N1 C1 1.328(6) . ?
N1 C9 1.372(6) . ?
N2 C12 1.338(6) . ?
N2 N3 1.389(6) . ?
N3 C11 1.335(6) . ?
C1 C2 1.403(8) . ?
C2 C3 1.364(8) . ?
C3 C4 1.426(7) . ?
C4 C5 1.414(7) . ?
C4 C9 1.415(7) . ?
C5 C6 1.374(8) . ?
C6 C7 1.405(7) . ?
C7 C8 1.366(7) . ?
C8 C9 1.431(6) . ?
C10 C11 1.393(6) . ?
C10 C12 1.396(6) . ?
C11 C13 1.496(7) . ?
C12 C14 1.495(6) . ?
C15 C20 1.39(3) . ?
C15 C16 1.41(2) . ?
C16 C17 1.47(3) . ?
C17 C18 1.26(3) . ?
C18 C19 1.43(3) . ?
C19 C20 1.43(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 S1 84.53(12) . . ?
N1 Cu1 I2 109.55(11) . . ?
S1 Cu1 I2 125.40(4) . . ?
N1 Cu1 I1 111.03(11) . . ?
S1 Cu1 I1 105.45(4) . . ?
I2 Cu1 I1 116.32(3) . . ?
N1 Cu1 Cu1 142.98(11) . 10_556 ?
S1 Cu1 Cu1 131.87(3) . 10_556 ?
I2 Cu1 Cu1 58.757(17) . 10_556 ?
I1 Cu1 Cu1 59.082(17) . 10_556 ?
N3 Cu2 N2 176.5(2) . 5 ?
Cu1 I1 Cu1 61.83(3) 10_556 . ?
Cu1 I2 Cu1 62.49(3) . 10_556 ?
C10 S1 C8 103.0(2) . . ?
C10 S1 Cu1 125.60(17) . . ?
C8 S1 Cu1 97.40(15) . . ?
C1 N1 C9 117.9(4) . . ?
C1 N1 Cu1 122.2(4) . . ?
C9 N1 Cu1 119.8(3) . . ?
C12 N2 N3 108.3(4) . . ?
C12 N2 Cu2 132.5(3) . 3 ?
N3 N2 Cu2 119.2(3) . 3 ?
C11 N3 N2 108.1(4) . . ?
C11 N3 Cu2 131.3(3) . . ?
N2 N3 Cu2 119.5(3) . . ?
N1 C1 C2 123.5(5) . . ?
C3 C2 C1 119.6(5) . . ?
C2 C3 C4 119.1(5) . . ?
C5 C4 C9 120.1(4) . . ?
C5 C4 C3 122.2(5) . . ?
C9 C4 C3 117.7(5) . . ?
C6 C5 C4 120.1(5) . . ?
C5 C6 C7 119.8(5) . . ?
C8 C7 C6 121.8(4) . . ?
C7 C8 C9 119.5(4) . . ?
C7 C8 S1 121.8(4) . . ?
C9 C8 S1 118.6(4) . . ?
N1 C9 C4 122.3(4) . . ?
N1 C9 C8 119.2(4) . . ?
C4 C9 C8 118.6(4) . . ?
C11 C10 C12 105.7(4) . . ?
C11 C10 S1 124.9(4) . . ?
C12 C10 S1 129.1(4) . . ?
N3 C11 C10 109.1(4) . . ?
N3 C11 C13 120.6(4) . . ?
C10 C11 C13 130.2(4) . . ?
N2 C12 C10 108.7(4) . . ?
N2 C12 C14 121.3(4) . . ?
C10 C12 C14 130.0(4) . . ?
C20 C15 C16 119(2) . . ?
C15 C16 C17 117(2) . . ?
C18 C17 C16 121.3(17) . . ?
C17 C18 C19 126(3) . . ?
C20 C19 C18 113(2) . . ?
C15 C20 C19 124(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N2 N3 C11 -0.3(6) . . . . ?
Cu2 N2 N3 C11 178.5(3) 3 . . . ?
C12 N2 N3 Cu2 169.2(3) . . . . ?
Cu2 N2 N3 Cu2 -12.0(5) 3 . . . ?
C9 N1 C1 C2 0.3(7) . . . . ?
Cu1 N1 C1 C2 -177.4(4) . . . . ?
N1 C1 C2 C3 0.9(8) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C2 C3 C4 C5 -179.0(5) . . . . ?
C2 C3 C4 C9 0.1(7) . . . . ?
C9 C4 C5 C6 -0.2(7) . . . . ?
C3 C4 C5 C6 178.9(4) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
C6 C7 C8 C9 -0.8(7) . . . . ?
C6 C7 C8 S1 -177.8(4) . . . . ?
C10 S1 C8 C7 -47.9(4) . . . . ?
Cu1 S1 C8 C7 -177.2(4) . . . . ?
C10 S1 C8 C9 135.0(4) . . . . ?
Cu1 S1 C8 C9 5.7(3) . . . . ?
C1 N1 C9 C4 -1.3(6) . . . . ?
Cu1 N1 C9 C4 176.4(3) . . . . ?
C1 N1 C9 C8 179.1(4) . . . . ?
Cu1 N1 C9 C8 -3.2(5) . . . . ?
C5 C4 C9 N1 -179.7(4) . . . . ?
C3 C4 C9 N1 1.1(6) . . . . ?
C5 C4 C9 C8 -0.1(6) . . . . ?
C3 C4 C9 C8 -179.3(4) . . . . ?
C7 C8 C9 N1 -179.8(4) . . . . ?
S1 C8 C9 N1 -2.6(6) . . . . ?
C7 C8 C9 C4 0.6(6) . . . . ?
S1 C8 C9 C4 177.8(3) . . . . ?
C8 S1 C10 C11 111.7(5) . . . . ?
Cu1 S1 C10 C11 -139.2(4) . . . . ?
C8 S1 C10 C12 -74.8(5) . . . . ?
Cu1 S1 C10 C12 34.3(6) . . . . ?
N2 N3 C11 C10 0.3(6) . . . . ?
Cu2 N3 C11 C10 -167.4(4) . . . . ?
N2 N3 C11 C13 178.4(5) . . . . ?
Cu2 N3 C11 C13 10.7(8) . . . . ?
C12 C10 C11 N3 -0.2(6) . . . . ?
S1 C10 C11 N3 174.6(4) . . . . ?
C12 C10 C11 C13 -178.1(5) . . . . ?
S1 C10 C11 C13 -3.3(8) . . . . ?
N3 N2 C12 C10 0.2(6) . . . . ?
Cu2 N2 C12 C10 -178.4(4) 3 . . . ?
N3 N2 C12 C14 -180.0(5) . . . . ?
Cu2 N2 C12 C14 1.5(8) 3 . . . ?
C11 C10 C12 N2 0.0(6) . . . . ?
S1 C10 C12 N2 -174.5(4) . . . . ?
C11 C10 C12 C14 -179.8(5) . . . . ?
S1 C10 C12 C14 5.6(9) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?

_refine_diff_density_max         2.530
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.166


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TPB@Br
_database_code_depnum_ccdc_archive 'CCDC 2048272'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H72 Br6 Cu12 N18 S6, C24 H18'
_chemical_formula_sum            'C108 H90 Br6 Cu12 N18 S6'
_chemical_formula_weight         3074.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'

_cell_length_a                   17.8160(2)
_cell_length_b                   17.8160(2)
_cell_length_c                   20.1441(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5537.31(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11638
_cell_measurement_theta_min      2.8460
_cell_measurement_theta_max      73.9070

_exptl_crystal_description       column
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_F_000             3036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    6.470
_shelx_estimated_absorpt_T_min   0.487
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Enhance (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20188
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.864
_diffrn_reflns_theta_max         74.252
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3838
_reflns_number_gt                3592
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    OLEX
_computing_publication_material  OLEX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+63.5278P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3838
_refine_ls_number_parameters     241
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.38234(6) -0.45948(6) 0.18416(5) 0.0231(2) Uani 1 1 d . . . . .
Cu2 Cu 0.00065(6) -0.10382(6) 0.08109(5) 0.0192(2) Uani 1 1 d . . . . .
Br1 Br -0.27386(7) -0.47045(8) 0.250000 0.0315(3) Uani 1 2 d S T P . .
Br2 Br -0.50865(7) -0.48196(8) 0.250000 0.0320(3) Uani 1 2 d S T P . .
S1 S -0.36093(9) -0.35349(9) 0.10740(7) 0.0179(3) Uani 1 1 d . . . . .
N1 N -0.4169(3) -0.5419(3) 0.1045(3) 0.0194(11) Uani 1 1 d . . . . .
N2 N -0.1190(3) -0.1654(3) 0.0873(3) 0.0193(10) Uani 1 1 d . . . . .
N3 N -0.1634(3) -0.1204(3) 0.0785(3) 0.0203(10) Uani 1 1 d . . . . .
C1 C -0.4448(4) -0.6262(4) 0.1105(3) 0.0236(13) Uani 1 1 d . . . . .
H1 H -0.454112 -0.650636 0.153706 0.028 Uiso 1 1 calc R U . . .
C2 C -0.4611(4) -0.6801(4) 0.0554(4) 0.0275(14) Uani 1 1 d . . . . .
H2 H -0.480098 -0.739806 0.062023 0.033 Uiso 1 1 calc R U . . .
C3 C -0.4502(4) -0.6487(4) -0.0066(4) 0.0253(14) Uani 1 1 d . . . . .
H3 H -0.461329 -0.685587 -0.043814 0.030 Uiso 1 1 calc R U . . .
C4 C -0.4214(4) -0.5585(4) -0.0157(3) 0.0213(13) Uani 1 1 d . . . . .
C5 C -0.4102(4) -0.5210(5) -0.0791(3) 0.0247(13) Uani 1 1 d . . . . .
H5 H -0.421110 -0.555396 -0.117776 0.030 Uiso 1 1 calc R U . . .
C6 C -0.3833(4) -0.4338(5) -0.0846(3) 0.0241(14) Uani 1 1 d . . . . .
H6 H -0.375533 -0.408242 -0.127267 0.029 Uiso 1 1 calc R U . . .
C7 C -0.3673(4) -0.3831(4) -0.0277(3) 0.0205(12) Uani 1 1 d . . . . .
H7 H -0.349029 -0.323326 -0.032493 0.025 Uiso 1 1 calc R U . . .
C8 C -0.3772(4) -0.4169(4) 0.0346(3) 0.0165(11) Uani 1 1 d . . . . .
C9 C -0.4059(4) -0.5077(4) 0.0419(3) 0.0163(11) Uani 1 1 d . . . . .
C10 C -0.2603(4) -0.2599(4) 0.0924(3) 0.0177(12) Uani 1 1 d . . . . .
C11 C -0.1769(4) -0.2497(4) 0.0962(3) 0.0183(12) Uani 1 1 d . . . . .
C12 C -0.2489(4) -0.1775(4) 0.0814(3) 0.0171(11) Uani 1 1 d . . . . .
C13 C -0.1501(4) -0.3152(4) 0.1073(4) 0.0241(13) Uani 1 1 d . . . . .
H13A H -0.201674 -0.372497 0.112646 0.036 Uiso 1 1 calc R U . . .
H13B H -0.116416 -0.315969 0.069105 0.036 Uiso 1 1 calc R U . . .
H13C H -0.114455 -0.300390 0.147479 0.036 Uiso 1 1 calc R U . . .
C14 C -0.3138(4) -0.1484(4) 0.0757(3) 0.0240(13) Uani 1 1 d . . . . .
H14A H -0.372304 -0.198677 0.078953 0.036 Uiso 1 1 calc R U . . .
H14B H -0.304761 -0.107586 0.111588 0.036 Uiso 1 1 calc R U . . .
H14C H -0.306923 -0.119769 0.032771 0.036 Uiso 1 1 calc R U . . .
C15 C -0.2193(8) -0.0101(9) 0.250000 0.050(3) Uani 1 2 d DS T P . .
H15 H -0.180430 0.050703 0.250000 0.060 Uiso 1 2 calc R U P . .
C16 C -0.3085(7) -0.0410(9) 0.250000 0.053(4) Uani 1 2 d DS T P . .
H16 H -0.329545 -0.001352 0.250000 0.064 Uiso 1 2 calc R U P . .
C17 C -0.3663(9) -0.1295(8) 0.250000 0.052(3) Uani 1 2 d DS T P . .
H17 H -0.427000 -0.151050 0.250000 0.062 Uiso 1 2 calc R U P . .
C18 C -0.3340(8) -0.1868(9) 0.250000 0.054(3) Uani 1 2 d DS T P . .
H18 H -0.373202 -0.247475 0.250000 0.064 Uiso 1 2 calc R U P . .
C19 C -0.2445(7) -0.1557(8) 0.250000 0.052(3) Uani 1 2 d DS T P . .
H19 H -0.223787 -0.195554 0.250000 0.063 Uiso 1 2 calc R U P . .
C20 C -0.1852(8) -0.0663(7) 0.250000 0.045(3) Uani 1 2 d DS T P . .
C21 C -0.0902(9) -0.0315(9) 0.250000 0.043(3) Uani 1 2 d S T P . .
C22 C -0.0315(9) 0.0567(9) 0.250000 0.042(3) Uani 1 2 d S T P . .
H22 H -0.052917 0.095996 0.250000 0.051 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.050(5) . ?
Cu1 S1 2.3198(17) . ?
Cu1 Br1 2.4311(13) . ?
Cu1 Br2 2.4662(13) . ?
Cu1 Cu1 2.6527(18) 10_556 ?
Cu2 N3 1.848(5) 3 ?
Cu2 N2 1.851(5) . ?
S1 C10 1.760(6) . ?
S1 C8 1.784(6) . ?
N1 C1 1.330(8) . ?
N1 C9 1.373(8) . ?
N2 C11 1.342(8) . ?
N2 N3 1.391(7) . ?
N3 C12 1.344(8) . ?
C1 C2 1.400(10) . ?
C2 C3 1.343(10) . ?
C3 C4 1.433(9) . ?
C4 C5 1.408(9) . ?
C4 C9 1.411(9) . ?
C5 C6 1.382(10) . ?
C6 C7 1.399(9) . ?
C7 C8 1.364(8) . ?
C8 C9 1.440(8) . ?
C10 C12 1.395(8) . ?
C10 C11 1.406(8) . ?
C11 C13 1.483(8) . ?
C12 C14 1.489(8) . ?
C15 C16 1.399(9) . ?
C15 C20 1.405(9) . ?
C16 C17 1.388(9) . ?
C17 C18 1.399(9) . ?
C18 C19 1.402(9) . ?
C19 C20 1.404(9) . ?
C20 C21 1.484(18) . ?
C21 C22 1.386(19) . ?
C21 C22 1.407(19) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 S1 85.97(15) . . ?
N1 Cu1 Br1 109.59(15) . . ?
S1 Cu1 Br1 127.97(6) . . ?
N1 Cu1 Br2 112.44(15) . . ?
S1 Cu1 Br2 104.83(6) . . ?
Br1 Cu1 Br2 113.02(4) . . ?
N1 Cu1 Cu1 141.48(15) . 10_556 ?
S1 Cu1 Cu1 131.80(4) . 10_556 ?
Br1 Cu1 Cu1 56.94(3) . 10_556 ?
Br2 Cu1 Cu1 57.47(3) . 10_556 ?
N3 Cu2 N2 177.7(2) 3 . ?
Cu1 Br1 Cu1 66.13(5) . 10_556 ?
Cu1 Br2 Cu1 65.07(5) . 10_556 ?
C10 S1 C8 103.0(3) . . ?
C10 S1 Cu1 124.1(2) . . ?
C8 S1 Cu1 97.1(2) . . ?
C1 N1 C9 118.3(5) . . ?
C1 N1 Cu1 123.1(5) . . ?
C9 N1 Cu1 118.5(4) . . ?
C11 N2 N3 108.7(5) . . ?
C11 N2 Cu2 133.3(4) . . ?
N3 N2 Cu2 117.9(4) . . ?
C12 N3 N2 108.3(5) . . ?
C12 N3 Cu2 130.3(4) . 5 ?
N2 N3 Cu2 120.2(4) . 5 ?
N1 C1 C2 122.4(6) . . ?
C3 C2 C1 120.9(6) . . ?
C2 C3 C4 118.9(6) . . ?
C5 C4 C9 120.3(6) . . ?
C5 C4 C3 122.3(6) . . ?
C9 C4 C3 117.4(6) . . ?
C6 C5 C4 119.6(6) . . ?
C5 C6 C7 120.3(6) . . ?
C8 C7 C6 122.0(6) . . ?
C7 C8 C9 118.9(6) . . ?
C7 C8 S1 122.2(5) . . ?
C9 C8 S1 118.8(4) . . ?
N1 C9 C4 122.2(5) . . ?
N1 C9 C8 118.9(5) . . ?
C4 C9 C8 118.9(5) . . ?
C12 C10 C11 106.5(5) . . ?
C12 C10 S1 124.7(5) . . ?
C11 C10 S1 128.5(5) . . ?
N2 C11 C10 108.0(5) . . ?
N2 C11 C13 122.0(5) . . ?
C10 C11 C13 130.0(6) . . ?
N3 C12 C10 108.5(5) . . ?
N3 C12 C14 121.1(5) . . ?
C10 C12 C14 130.4(6) . . ?
C16 C15 C20 122.0(13) . . ?
C17 C16 C15 119.9(13) . . ?
C16 C17 C18 119.2(13) . . ?
C19 C18 C17 120.9(13) . . ?
C18 C19 C20 120.6(13) . . ?
C19 C20 C15 117.4(12) . . ?
C19 C20 C21 121.8(11) . . ?
C15 C20 C21 120.7(11) . . ?
C22 C21 C22 117.6(14) . 3 ?
C22 C21 C20 122.0(12) . . ?
C22 C21 C20 120.4(12) 3 . ?
C21 C22 C21 122.4(14) . 8_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N2 N3 C12 -0.5(7) . . . . ?
Cu2 N2 N3 C12 176.8(4) . . . . ?
C11 N2 N3 Cu2 168.1(4) . . . 5 ?
Cu2 N2 N3 Cu2 -14.6(6) . . . 5 ?
C9 N1 C1 C2 1.7(9) . . . . ?
Cu1 N1 C1 C2 -174.4(5) . . . . ?
N1 C1 C2 C3 -1.0(10) . . . . ?
C1 C2 C3 C4 0.0(10) . . . . ?
C2 C3 C4 C5 -178.6(6) . . . . ?
C2 C3 C4 C9 0.2(9) . . . . ?
C9 C4 C5 C6 0.5(9) . . . . ?
C3 C4 C5 C6 179.3(6) . . . . ?
C4 C5 C6 C7 -0.1(9) . . . . ?
C5 C6 C7 C8 0.2(9) . . . . ?
C6 C7 C8 C9 -0.7(9) . . . . ?
C6 C7 C8 S1 -177.6(5) . . . . ?
C10 S1 C8 C7 -48.9(6) . . . . ?
Cu1 S1 C8 C7 -176.5(5) . . . . ?
C10 S1 C8 C9 134.2(5) . . . . ?
Cu1 S1 C8 C9 6.7(5) . . . . ?
C1 N1 C9 C4 -1.5(9) . . . . ?
Cu1 N1 C9 C4 174.8(4) . . . . ?
C1 N1 C9 C8 178.9(5) . . . . ?
Cu1 N1 C9 C8 -4.8(7) . . . . ?
C5 C4 C9 N1 179.4(6) . . . . ?
C3 C4 C9 N1 0.5(9) . . . . ?
C5 C4 C9 C8 -1.0(9) . . . . ?
C3 C4 C9 C8 -179.8(5) . . . . ?
C7 C8 C9 N1 -179.2(5) . . . . ?
S1 C8 C9 N1 -2.2(7) . . . . ?
C7 C8 C9 C4 1.1(9) . . . . ?
S1 C8 C9 C4 178.1(4) . . . . ?
C8 S1 C10 C12 112.0(6) . . . . ?
Cu1 S1 C10 C12 -139.9(5) . . . . ?
C8 S1 C10 C11 -75.8(6) . . . . ?
Cu1 S1 C10 C11 32.3(7) . . . . ?
N3 N2 C11 C10 0.7(7) . . . . ?
Cu2 N2 C11 C10 -176.1(5) . . . . ?
N3 N2 C11 C13 -179.7(6) . . . . ?
Cu2 N2 C11 C13 3.5(10) . . . . ?
C12 C10 C11 N2 -0.5(7) . . . . ?
S1 C10 C11 N2 -173.8(5) . . . . ?
C12 C10 C11 C13 179.9(6) . . . . ?
S1 C10 C11 C13 6.6(10) . . . . ?
N2 N3 C12 C10 0.2(7) . . . . ?
Cu2 N3 C12 C10 -166.9(4) 5 . . . ?
N2 N3 C12 C14 178.2(6) . . . . ?
Cu2 N3 C12 C14 11.0(9) 5 . . . ?
C11 C10 C12 N3 0.2(7) . . . . ?
S1 C10 C12 N3 173.8(5) . . . . ?
C11 C10 C12 C14 -177.5(6) . . . . ?
S1 C10 C12 C14 -3.9(10) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C18 C19 C20 C21 180.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C15 C20 C21 180.0 . . . . ?
C19 C20 C21 C22 180.0 . . . . ?
C15 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . 3 ?
C15 C20 C21 C22 180.0 . . . 3 ?
C22 C21 C22 C21 0.0 3 . . 8_556 ?
C20 C21 C22 C21 180.0 . . . 8_556 ?

_refine_diff_density_max         1.147
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.165


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MB@Br
_database_code_depnum_ccdc_archive 'CCDC 2048264'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H72 Br6 Cu12 N18 S6, 3(C7 H8)'
_chemical_formula_sum            'C105 H96 Br6 Cu12 N18 S6'
_chemical_formula_weight         3044.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'

_cell_length_a                   17.85770(10)
_cell_length_b                   17.85770(10)
_cell_length_c                   20.19810(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5578.17(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12906
_cell_measurement_theta_min      2.8510
_cell_measurement_theta_max      74.0310

_exptl_crystal_description       column
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             3012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.413
_shelx_estimated_absorpt_T_min   0.513
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Enhance (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20824
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.857
_diffrn_reflns_theta_max         74.162
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_reflns_number_total             3860
_reflns_number_gt                3720
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    OLEX
_computing_publication_material  OLEX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+33.8218P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3860
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_restrained_S_all      1.260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.47030(6) -0.27064(5) 0.250000 0.0269(2) Uani 1 2 d S T P . .
Br2 Br -0.48448(5) -0.50470(5) 0.250000 0.0266(2) Uani 1 2 d S T P . .
Cu1 Cu -0.46078(5) -0.37891(5) 0.18366(4) 0.02156(19) Uani 1 1 d . . . . .
Cu2 Cu -0.00158(4) -0.10509(4) 0.07678(3) 0.01697(18) Uani 1 1 d . . . . .
S1 S -0.35412(7) -0.35792(7) 0.10787(5) 0.0159(2) Uani 1 1 d . . . . .
N1 N -0.5421(3) -0.4144(2) 0.1035(2) 0.0175(8) Uani 1 1 d . . . . .
N2 N -0.1217(2) -0.1636(3) 0.07596(19) 0.0165(8) Uani 1 1 d . . . . .
N3 N -0.1656(2) -0.1180(2) 0.0845(2) 0.0164(8) Uani 1 1 d . . . . .
C1 C -0.6255(3) -0.4431(3) 0.1092(3) 0.0232(10) Uani 1 1 d . . . . .
H1 H -0.649692 -0.451118 0.152234 0.028 Uiso 1 1 calc R U . . .
C2 C -0.6807(3) -0.4625(3) 0.0537(3) 0.0260(11) Uani 1 1 d . . . . .
H2 H -0.740612 -0.482919 0.059779 0.031 Uiso 1 1 calc R U . . .
C3 C -0.6473(3) -0.4516(3) -0.0083(3) 0.0241(11) Uani 1 1 d . . . . .
H3 H -0.683552 -0.463476 -0.045839 0.029 Uiso 1 1 calc R U . . .
C4 C -0.5588(3) -0.4229(3) -0.0167(2) 0.0193(10) Uani 1 1 d . . . . .
C5 C -0.5197(3) -0.4113(3) -0.0798(2) 0.0228(10) Uani 1 1 d . . . . .
H5 H -0.553441 -0.422291 -0.118761 0.027 Uiso 1 1 calc R U . . .
C6 C -0.4331(3) -0.3843(3) -0.0847(2) 0.0228(10) Uani 1 1 d . . . . .
H6 H -0.407351 -0.377412 -0.127086 0.027 Uiso 1 1 calc R U . . .
C7 C -0.3820(3) -0.3665(3) -0.0270(2) 0.0186(9) Uani 1 1 d . . . . .
H7 H -0.322159 -0.347774 -0.031188 0.022 Uiso 1 1 calc R U . . .
C8 C -0.4173(3) -0.3760(3) 0.0348(2) 0.0146(9) Uani 1 1 d . . . . .
C9 C -0.5074(3) -0.4049(3) 0.0415(2) 0.0147(9) Uani 1 1 d . . . . .
C10 C -0.2610(3) -0.2587(3) 0.0919(2) 0.0163(9) Uani 1 1 d . . . . .
C11 C -0.1787(3) -0.2476(3) 0.0803(2) 0.0150(9) Uani 1 1 d . . . . .
C12 C -0.2489(3) -0.1751(3) 0.0951(2) 0.0166(9) Uani 1 1 d . . . . .
C13 C -0.1512(3) -0.3136(3) 0.0756(3) 0.0215(10) Uani 1 1 d . . . . .
H13A H -0.201961 -0.371482 0.079904 0.032 Uiso 1 1 calc R U . . .
H13B H -0.123490 -0.308474 0.032724 0.032 Uiso 1 1 calc R U . . .
H13C H -0.110195 -0.304231 0.111271 0.032 Uiso 1 1 calc R U . . .
C14 C -0.3131(3) -0.1465(3) 0.1075(3) 0.0226(10) Uani 1 1 d . . . . .
H14A H -0.370493 -0.197275 0.114179 0.034 Uiso 1 1 calc R U . . .
H14B H -0.296397 -0.110010 0.147161 0.034 Uiso 1 1 calc R U . . .
H14C H -0.314777 -0.113448 0.069355 0.034 Uiso 1 1 calc R U . . .
C15 C -0.2059(8) -0.3032(9) 0.250000 0.055(3) Uani 1 2 d S T P . .
H15 H -0.256760 -0.298785 0.250000 0.066 Uiso 1 2 calc R U P . .
C16 C -0.2131(8) -0.3832(9) 0.250000 0.057(3) Uani 1 2 d S T P . .
H16 H -0.268571 -0.433807 0.250000 0.068 Uiso 1 2 calc R U P . .
C17 C -0.1397(8) -0.3903(8) 0.250000 0.052(3) Uani 1 2 d S T P . .
H17 H -0.145231 -0.446026 0.250000 0.062 Uiso 1 2 calc R U P . .
C18 C -0.0610(7) -0.3203(7) 0.250000 0.043(2) Uani 1 2 d S T P . .
H18 H -0.011426 -0.326972 0.250000 0.052 Uiso 1 2 calc R U P . .
C19 C -0.0502(8) -0.2359(8) 0.250000 0.054(3) Uani 1 2 d S T P . .
H19 H 0.005733 -0.185944 0.250000 0.064 Uiso 1 2 calc R U P . .
C20 C -0.1259(7) -0.2287(7) 0.250000 0.044(2) Uani 1 2 d S T P . .
C21 C -0.1147(12) -0.1403(10) 0.250000 0.081(5) Uani 1 2 d S T P . .
H21A H -0.052942 -0.097217 0.250000 0.121 Uiso 1 2 calc R U P . .
H21B H -0.141952 -0.132711 0.210384 0.121 Uiso 0.5 1 calc R U P . .
H21C H -0.141952 -0.132711 0.289616 0.121 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4271(9) 10_556 ?
Br1 Cu1 2.4271(9) . ?
Br2 Cu1 2.4638(9) . ?
Br2 Cu1 2.4638(9) 10_556 ?
Cu1 N1 2.052(4) . ?
Cu1 S1 2.3233(13) . ?
Cu1 Cu1 2.6798(14) 10_556 ?
Cu2 N3 1.856(4) 3 ?
Cu2 N2 1.859(4) . ?
S1 C10 1.750(5) . ?
S1 C8 1.787(5) . ?
N1 C1 1.316(6) . ?
N1 C9 1.370(6) . ?
N2 C11 1.330(6) . ?
N2 N3 1.393(5) . ?
N3 C12 1.335(6) . ?
C1 C2 1.416(7) . ?
C2 C3 1.359(8) . ?
C3 C4 1.406(7) . ?
C4 C5 1.417(7) . ?
C4 C9 1.426(6) . ?
C5 C6 1.375(8) . ?
C6 C7 1.415(7) . ?
C7 C8 1.371(6) . ?
C8 C9 1.429(6) . ?
C10 C12 1.399(6) . ?
C10 C11 1.403(6) . ?
C11 C13 1.487(6) . ?
C12 C14 1.492(6) . ?
C15 C16 1.370(17) . ?
C15 C20 1.382(17) . ?
C16 C17 1.378(15) . ?
C17 C18 1.335(16) . ?
C18 C19 1.421(15) . ?
C19 C20 1.421(15) . ?
C20 C21 1.489(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu1 67.02(4) 10_556 . ?
Cu1 Br2 Cu1 65.89(4) . 10_556 ?
N1 Cu1 S1 85.76(11) . . ?
N1 Cu1 Br1 111.19(11) . . ?
S1 Cu1 Br1 127.84(5) . . ?
N1 Cu1 Br2 112.01(11) . . ?
S1 Cu1 Br2 104.99(4) . . ?
Br1 Cu1 Br2 112.18(3) . . ?
N1 Cu1 Cu1 142.10(11) . 10_556 ?
S1 Cu1 Cu1 131.22(3) . 10_556 ?
Br1 Cu1 Cu1 56.49(2) . 10_556 ?
Br2 Cu1 Cu1 57.055(19) . 10_556 ?
N3 Cu2 N2 175.71(18) 3 . ?
C10 S1 C8 103.0(2) . . ?
C10 S1 Cu1 124.90(16) . . ?
C8 S1 Cu1 97.03(15) . . ?
C1 N1 C9 118.7(4) . . ?
C1 N1 Cu1 122.7(3) . . ?
C9 N1 Cu1 118.5(3) . . ?
C11 N2 N3 108.4(4) . . ?
C11 N2 Cu2 130.5(3) . . ?
N3 N2 Cu2 119.9(3) . . ?
C12 N3 N2 108.1(4) . . ?
C12 N3 Cu2 133.5(3) . 5 ?
N2 N3 Cu2 118.4(3) . 5 ?
N1 C1 C2 122.7(5) . . ?
C3 C2 C1 119.4(5) . . ?
C2 C3 C4 119.8(5) . . ?
C3 C4 C5 123.0(5) . . ?
C3 C4 C9 117.5(5) . . ?
C5 C4 C9 119.6(4) . . ?
C6 C5 C4 120.1(5) . . ?
C5 C6 C7 120.4(5) . . ?
C8 C7 C6 121.1(4) . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 S1 121.3(4) . . ?
C9 C8 S1 118.9(3) . . ?
N1 C9 C4 121.8(4) . . ?
N1 C9 C8 119.2(4) . . ?
C4 C9 C8 119.0(4) . . ?
C12 C10 C11 105.4(4) . . ?
C12 C10 S1 129.4(4) . . ?
C11 C10 S1 124.9(3) . . ?
N2 C11 C10 109.0(4) . . ?
N2 C11 C13 121.4(4) . . ?
C10 C11 C13 129.5(4) . . ?
N3 C12 C10 109.1(4) . . ?
N3 C12 C14 121.3(4) . . ?
C10 C12 C14 129.6(4) . . ?
C16 C15 C20 121.1(10) . . ?
C15 C16 C17 119.9(12) . . ?
C18 C17 C16 121.3(11) . . ?
C17 C18 C19 120.9(10) . . ?
C20 C19 C18 117.8(11) . . ?
C15 C20 C19 119.0(10) . . ?
C15 C20 C21 123.1(11) . . ?
C19 C20 C21 117.8(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N2 N3 C12 1.1(5) . . . . ?
Cu2 N2 N3 C12 -167.8(3) . . . . ?
C11 N2 N3 Cu2 -177.0(3) . . . 5 ?
Cu2 N2 N3 Cu2 14.1(4) . . . 5 ?
C9 N1 C1 C2 -1.6(7) . . . . ?
Cu1 N1 C1 C2 175.9(4) . . . . ?
N1 C1 C2 C3 0.2(8) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C2 C3 C4 C5 179.0(5) . . . . ?
C2 C3 C4 C9 -1.0(7) . . . . ?
C3 C4 C5 C6 -179.0(5) . . . . ?
C9 C4 C5 C6 1.0(7) . . . . ?
C4 C5 C6 C7 -0.9(7) . . . . ?
C5 C6 C7 C8 0.1(7) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C6 C7 C8 S1 177.4(4) . . . . ?
C10 S1 C8 C7 48.1(4) . . . . ?
Cu1 S1 C8 C7 176.5(4) . . . . ?
C10 S1 C8 C9 -134.9(3) . . . . ?
Cu1 S1 C8 C9 -6.6(3) . . . . ?
C1 N1 C9 C4 1.7(6) . . . . ?
Cu1 N1 C9 C4 -175.9(3) . . . . ?
C1 N1 C9 C8 -178.4(4) . . . . ?
Cu1 N1 C9 C8 4.0(5) . . . . ?
C3 C4 C9 N1 -0.5(6) . . . . ?
C5 C4 C9 N1 179.5(4) . . . . ?
C3 C4 C9 C8 179.6(4) . . . . ?
C5 C4 C9 C8 -0.4(6) . . . . ?
C7 C8 C9 N1 179.7(4) . . . . ?
S1 C8 C9 N1 2.7(6) . . . . ?
C7 C8 C9 C4 -0.4(6) . . . . ?
S1 C8 C9 C4 -177.4(3) . . . . ?
C8 S1 C10 C12 77.4(5) . . . . ?
Cu1 S1 C10 C12 -30.9(5) . . . . ?
C8 S1 C10 C11 -110.7(4) . . . . ?
Cu1 S1 C10 C11 141.0(3) . . . . ?
N3 N2 C11 C10 -0.1(5) . . . . ?
Cu2 N2 C11 C10 167.2(3) . . . . ?
N3 N2 C11 C13 -177.8(4) . . . . ?
Cu2 N2 C11 C13 -10.4(7) . . . . ?
C12 C10 C11 N2 -0.8(5) . . . . ?
S1 C10 C11 N2 -174.4(3) . . . . ?
C12 C10 C11 C13 176.6(5) . . . . ?
S1 C10 C11 C13 3.1(7) . . . . ?
N2 N3 C12 C10 -1.6(5) . . . . ?
Cu2 N3 C12 C10 176.1(3) 5 . . . ?
N2 N3 C12 C14 178.7(4) . . . . ?
Cu2 N3 C12 C14 -3.5(7) 5 . . . ?
C11 C10 C12 N3 1.5(5) . . . . ?
S1 C10 C12 N3 174.6(4) . . . . ?
C11 C10 C12 C14 -178.9(5) . . . . ?
S1 C10 C12 C14 -5.8(8) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C15 C20 C21 180.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C18 C19 C20 C21 180.0 . . . . ?

_refine_diff_density_max         1.500
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.132


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_B@Br
_database_code_depnum_ccdc_archive 'CCDC 2048251'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H72 Br6 Cu12 N18 S6, 3(C6 H6)'
_chemical_formula_sum            'C102 H90 Br6 Cu12 N18 S6'
_chemical_formula_weight         3002.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'

_cell_length_a                   17.80110(10)
_cell_length_b                   17.80110(10)
_cell_length_c                   20.0830(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5511.28(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8621
_cell_measurement_theta_min      3.5920
_cell_measurement_theta_max      73.6350

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_F_000             2964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    6.481
_shelx_estimated_absorpt_T_min   0.593
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78790
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'not measured'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19661
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.866
_diffrn_reflns_theta_max         74.185
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3809
_reflns_number_gt                3273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Olex
_computing_publication_material  Olex
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+14.4928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3809
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1461
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_restrained_S_all      1.320
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.38078(5) -0.46509(5) 0.18313(4) 0.0202(2) Uani 1 1 d . . . . .
Cu2 Cu 0.00173(4) -0.10365(4) 0.08021(4) 0.0173(2) Uani 1 1 d . . . . .
Br1 Br -0.27402(5) -0.47779(6) 0.250000 0.0252(2) Uani 1 2 d S T P . .
Br2 Br -0.50951(5) -0.49670(6) 0.250000 0.0313(2) Uani 1 2 d S T P . .
S1 S -0.35913(7) -0.35563(7) 0.10924(6) 0.0153(2) Uani 1 1 d . . . . .
N1 N -0.4151(2) -0.5436(2) 0.1011(2) 0.0159(8) Uani 1 1 d . . . . .
N2 N -0.1182(3) -0.1655(2) 0.0888(2) 0.0174(8) Uani 1 1 d . . . . .
N3 N -0.1638(3) -0.1225(3) 0.0772(2) 0.0173(8) Uani 1 1 d . . . . .
C1 C -0.4425(3) -0.6274(3) 0.1049(3) 0.0219(10) Uani 1 1 d . . . . .
H1 H -0.449707 -0.652978 0.147666 0.026 Uiso 1 1 calc R U . . .
C2 C -0.4614(3) -0.6807(3) 0.0481(3) 0.0239(11) Uani 1 1 d . . . . .
H2 H -0.481951 -0.741006 0.053053 0.029 Uiso 1 1 calc R U . . .
C3 C -0.4501(3) -0.6452(3) -0.0138(3) 0.0226(10) Uani 1 1 d . . . . .
H3 H -0.461138 -0.680211 -0.052271 0.027 Uiso 1 1 calc R U . . .
C4 C -0.4220(3) -0.5561(3) -0.0201(3) 0.0183(9) Uani 1 1 d . . . . .
C5 C -0.4105(3) -0.5153(3) -0.0828(2) 0.0202(10) Uani 1 1 d . . . . .
H5 H -0.421155 -0.547957 -0.122633 0.024 Uiso 1 1 calc R U . . .
C6 C -0.3836(3) -0.4278(3) -0.0860(2) 0.0216(10) Uani 1 1 d . . . . .
H6 H -0.376545 -0.400546 -0.128029 0.026 Uiso 1 1 calc R U . . .
C7 C -0.3669(3) -0.3795(3) -0.0274(2) 0.0191(10) Uani 1 1 d . . . . .
H7 H -0.348245 -0.319441 -0.030415 0.023 Uiso 1 1 calc R U . . .
C8 C -0.3767(3) -0.4166(3) 0.0347(2) 0.0146(9) Uani 1 1 d . . . . .
C9 C -0.4051(3) -0.5070(3) 0.0393(2) 0.0138(8) Uani 1 1 d . . . . .
C10 C -0.2594(3) -0.2616(3) 0.0941(2) 0.0167(9) Uani 1 1 d . . . . .
C11 C -0.1751(3) -0.2493(3) 0.0992(2) 0.0170(9) Uani 1 1 d . . . . .
C12 C -0.2484(3) -0.1798(3) 0.0806(2) 0.0161(9) Uani 1 1 d . . . . .
C13 C -0.1470(3) -0.3137(3) 0.1135(3) 0.0221(10) Uani 1 1 d . . . . .
H13A H -0.198207 -0.371247 0.119528 0.033 Uiso 1 1 calc R U . . .
H13B H -0.112481 -0.315405 0.076086 0.033 Uiso 1 1 calc R U . . .
H13C H -0.111901 -0.296905 0.154119 0.033 Uiso 1 1 calc R U . . .
C14 C -0.3144(3) -0.1523(3) 0.0727(3) 0.0216(10) Uani 1 1 d . . . . .
H14A H -0.372672 -0.203006 0.076729 0.032 Uiso 1 1 calc R U . . .
H14B H -0.306045 -0.110083 0.107427 0.032 Uiso 1 1 calc R U . . .
H14C H -0.307984 -0.125693 0.028819 0.032 Uiso 1 1 calc R U . . .
C15 C -0.3269(14) -0.1897(15) 0.250000 0.110(6) Uiso 1 2 d S . P . .
H15 H -0.370974 -0.249035 0.250000 0.132 Uiso 1 2 calc R U P . .
C16 C -0.3492(13) -0.1210(13) 0.250000 0.101(5) Uiso 1 2 d S . P . .
H16 H -0.407588 -0.132975 0.250000 0.121 Uiso 1 2 calc R U P . .
C17 C -0.2812(10) -0.0396(11) 0.250000 0.081(4) Uiso 1 2 d S . P . .
H17 H -0.293085 0.006897 0.250000 0.097 Uiso 1 2 calc R U P . .
C18 C -0.1942(13) -0.0186(13) 0.250000 0.099(5) Uiso 1 2 d S . P . .
H18 H -0.147897 0.039763 0.250000 0.119 Uiso 1 2 calc R U P . .
C19 C -0.1790(14) -0.0908(13) 0.250000 0.107(6) Uiso 1 2 d S . P . .
H19 H -0.121712 -0.081810 0.250000 0.128 Uiso 1 2 calc R U P . .
C20 C -0.2449(13) -0.1675(14) 0.250000 0.101(5) Uiso 1 2 d S . P . .
H20 H -0.232812 -0.213816 0.250000 0.121 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.046(4) . ?
Cu1 S1 2.3230(13) . ?
Cu1 Br1 2.4282(9) . ?
Cu1 Br2 2.4662(9) . ?
Cu1 Cu1 2.6859(14) 10_556 ?
Cu2 N2 1.857(4) . ?
Cu2 N3 1.863(4) 3 ?
S1 C10 1.753(5) . ?
S1 C8 1.783(5) . ?
N1 C1 1.321(6) . ?
N1 C9 1.371(6) . ?
N2 C11 1.336(6) . ?
N2 N3 1.386(5) . ?
N3 C12 1.333(6) . ?
C1 C2 1.412(7) . ?
C2 C3 1.363(8) . ?
C3 C4 1.410(7) . ?
C4 C5 1.417(7) . ?
C4 C9 1.420(6) . ?
C5 C6 1.383(7) . ?
C6 C7 1.399(7) . ?
C7 C8 1.381(7) . ?
C8 C9 1.428(6) . ?
C10 C12 1.396(6) . ?
C10 C11 1.407(6) . ?
C11 C13 1.491(6) . ?
C12 C14 1.490(6) . ?
C15 C20 1.31(3) . ?
C15 C16 1.46(3) . ?
C16 C17 1.35(2) . ?
C17 C18 1.40(2) . ?
C18 C19 1.44(3) . ?
C19 C20 1.28(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 S1 85.74(11) . . ?
N1 Cu1 Br1 111.25(11) . . ?
S1 Cu1 Br1 128.47(5) . . ?
N1 Cu1 Br2 110.88(11) . . ?
S1 Cu1 Br2 106.55(4) . . ?
Br1 Cu1 Br2 111.03(3) . . ?
N1 Cu1 Cu1 143.65(11) . 10_556 ?
S1 Cu1 Cu1 129.70(3) . 10_556 ?
Br1 Cu1 Cu1 56.424(19) . 10_556 ?
Br2 Cu1 Cu1 57.006(19) . 10_556 ?
N2 Cu2 N3 176.54(18) . 3 ?
Cu1 Br1 Cu1 67.15(4) . 10_556 ?
Cu1 Br2 Cu1 65.99(4) 10_556 . ?
C10 S1 C8 102.8(2) . . ?
C10 S1 Cu1 125.13(16) . . ?
C8 S1 Cu1 96.92(15) . . ?
C1 N1 C9 118.4(4) . . ?
C1 N1 Cu1 122.7(3) . . ?
C9 N1 Cu1 118.8(3) . . ?
C11 N2 N3 108.4(4) . . ?
C11 N2 Cu2 133.0(3) . . ?
N3 N2 Cu2 118.3(3) . . ?
C12 N3 N2 108.6(4) . . ?
C12 N3 Cu2 130.2(3) . 5 ?
N2 N3 Cu2 119.2(3) . 5 ?
N1 C1 C2 122.8(5) . . ?
C3 C2 C1 119.6(5) . . ?
C2 C3 C4 119.4(5) . . ?
C3 C4 C5 122.4(5) . . ?
C3 C4 C9 117.6(5) . . ?
C5 C4 C9 119.9(4) . . ?
C6 C5 C4 119.9(4) . . ?
C5 C6 C7 120.0(5) . . ?
C8 C7 C6 121.9(4) . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 S1 121.7(4) . . ?
C9 C8 S1 119.1(3) . . ?
N1 C9 C4 122.1(4) . . ?
N1 C9 C8 118.9(4) . . ?
C4 C9 C8 119.1(4) . . ?
C12 C10 C11 105.6(4) . . ?
C12 C10 S1 125.2(3) . . ?
C11 C10 S1 128.9(4) . . ?
N2 C11 C10 108.5(4) . . ?
N2 C11 C13 122.0(4) . . ?
C10 C11 C13 129.5(4) . . ?
N3 C12 C10 108.9(4) . . ?
N3 C12 C14 121.2(4) . . ?
C10 C12 C14 129.9(4) . . ?
C20 C15 C16 118(2) . . ?
C17 C16 C15 115.2(19) . . ?
C16 C17 C18 124.5(18) . . ?
C19 C18 C17 116.0(19) . . ?
C20 C19 C18 118(2) . . ?
C19 C20 C15 128(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N2 N3 C12 0.1(5) . . . . ?
Cu2 N2 N3 C12 175.0(3) . . . . ?
C11 N2 N3 Cu2 166.0(3) . . . 5 ?
Cu2 N2 N3 Cu2 -19.1(5) . . . 5 ?
C9 N1 C1 C2 0.3(7) . . . . ?
Cu1 N1 C1 C2 -176.2(4) . . . . ?
N1 C1 C2 C3 1.1(8) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
C2 C3 C4 C5 -178.8(5) . . . . ?
C2 C3 C4 C9 1.1(7) . . . . ?
C3 C4 C5 C6 179.3(4) . . . . ?
C9 C4 C5 C6 -0.6(7) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?
C6 C7 C8 S1 -177.6(4) . . . . ?
C10 S1 C8 C7 -48.1(4) . . . . ?
Cu1 S1 C8 C7 -176.5(4) . . . . ?
C10 S1 C8 C9 134.6(4) . . . . ?
Cu1 S1 C8 C9 6.2(3) . . . . ?
C1 N1 C9 C4 -0.9(6) . . . . ?
Cu1 N1 C9 C4 175.7(3) . . . . ?
C1 N1 C9 C8 179.2(4) . . . . ?
Cu1 N1 C9 C8 -4.2(5) . . . . ?
C3 C4 C9 N1 0.3(6) . . . . ?
C5 C4 C9 N1 -179.8(4) . . . . ?
C3 C4 C9 C8 -179.9(4) . . . . ?
C5 C4 C9 C8 0.0(6) . . . . ?
C7 C8 C9 N1 -179.7(4) . . . . ?
S1 C8 C9 N1 -2.3(5) . . . . ?
C7 C8 C9 C4 0.5(6) . . . . ?
S1 C8 C9 C4 177.8(3) . . . . ?
C8 S1 C10 C12 107.2(4) . . . . ?
Cu1 S1 C10 C12 -144.7(4) . . . . ?
C8 S1 C10 C11 -79.7(5) . . . . ?
Cu1 S1 C10 C11 28.4(5) . . . . ?
N3 N2 C11 C10 0.2(5) . . . . ?
Cu2 N2 C11 C10 -173.6(4) . . . . ?
N3 N2 C11 C13 -179.8(4) . . . . ?
Cu2 N2 C11 C13 6.4(8) . . . . ?
C12 C10 C11 N2 -0.4(5) . . . . ?
S1 C10 C11 N2 -174.6(4) . . . . ?
C12 C10 C11 C13 179.5(5) . . . . ?
S1 C10 C11 C13 5.4(8) . . . . ?
N2 N3 C12 C10 -0.4(5) . . . . ?
Cu2 N3 C12 C10 -164.2(4) 5 . . . ?
N2 N3 C12 C14 177.7(4) . . . . ?
Cu2 N3 C12 C14 13.9(7) 5 . . . ?
C11 C10 C12 N3 0.5(5) . . . . ?
S1 C10 C12 N3 174.9(4) . . . . ?
C11 C10 C12 C14 -177.4(5) . . . . ?
S1 C10 C12 C14 -3.0(8) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?

_refine_diff_density_max         2.985
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.161


_exptl_crystal_preparation       Luminescent
